Summary
IMPPAT Phytochemical identifier: IMPHY001398
Phytochemical name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-d
Synonymous chemical names:desmethoxysenegin iis
External chemical identifiers:CID:44566677, ChEMBL:CHEMBL509317
Chemical structure information
SMILES:
COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]2CC(CC1)(C)C)COInChI:
InChI=1S/C69H102O31/c1-29-53(98-57-48(80)44(76)38(27-90-57)96-60-50(82)46(78)43(75)37(26-71)95-60)47(79)51(83)58(91-29)99-55-52(84)54(97-41(73)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(93-59-49(81)45(77)42(74)36(25-70)94-59)56(85)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-72,74-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34+,35-,36+,37+,38+,39+,40+,42+,43-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59+,60-,61-,65+,66+,67-,68-,69-/m0/s1InChIKey:
XZXCGZPYWXZADL-MNTBZWSXSA-NDeepSMILES:
COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))[C@H]6CCCC%10))C)C)))))COFunctional groups:
CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CC(CC6CCCCC6)CCC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
NP-Likeness score: 1.844
Chemical structure download
![(2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-d](/imppat/images/2D_IMAGE/PNG/IMPHY001398.png)
