Summary

IMPPAT Phytochemical identifier: IMPHY000471

Phytochemical name: Ternatin D1

Synonymous chemical names:
ternatin d1

External chemical identifiers:
CID:101063541

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Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O[C@@H]3O[C@H](C/[O+]=C(/C=Cc4ccc(cc4)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2oc3-c(cc2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(=O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O[C@@H]1O[C@H](COC(=C/C=C/2C=CC(=O)C=C2)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C84H86O43/c85-41-13-1-36(2-14-41)9-21-58(91)112-31-52-64(97)69(102)74(107)80(123-52)117-44-17-5-38(6-18-44)11-23-60(93)114-33-54-66(99)71(104)76(109)82(125-54)120-49-25-40(79-51(29-46-47(88)27-43(87)28-48(46)119-79)122-84-78(111)73(106)68(101)56(127-84)35-116-62(95)30-57(89)90)26-50(63(49)96)121-83-77(110)72(105)67(100)55(126-83)34-115-61(94)24-12-39-7-19-45(20-8-39)118-81-75(108)70(103)65(98)53(124-81)32-113-59(92)22-10-37-3-15-42(86)16-4-37/h1-29,52-56,64-78,80-84,97-111H,30-35H2,(H5-,85,86,87,88,89,90,91,92,96)/p+1/b21-9?,23-11+,24-12+/t52-,53-,54-,55-,56-,64-,65-,66-,67-,68-,69+,70+,71+,72+,73+,74-,75-,76-,77-,78-,80-,81-,82-,83-,84-/m1/s1

InChIKey:
BXNSJSZTRNGMSP-CMIBQNADSA-O

DeepSMILES:
O=COC[C@H]O[C@@H]Occcccc6O))O[C@@H]O[C@H]COC=O)/C=C/cccccc6))O[C@@H]O[C@H]C/[O+]=C/C=Ccccccc6))O)))))))O))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))))coc-ccc6O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O))))))))c=O)ccc6)O))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O[C@@H]O[C@H]COC=C/C=CC=CC=O)C=C6))))))))O))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CO, COC(C)=O, COC(O)=CC=C1C=CC(=O)C=C1, c/C=C/C(=O)OC, c=O, cC=C/C(O)=[O+]/C, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=CC=COCC2CCCC(Oc3ccc(C=CC(=O)OCC4CCCC(Oc5cc(OC6CCCC(COC(=O)C=Cc7ccc(OC8CCCC(C[O+]=CC=Cc9ccccc9)O8)cc7)O6)cc(-c6oc7cccc(=O)c-7cc6OC6CCCCO6)c5)O4)cc3)O2)C=C1

Scaffold Graph/Node level:
OC1CCC(CCCOCC2CCCC(OC3CCC(CCC(O)OCC4CCCC(OC5CC(OC6CCCC(COC(O)CCC7CCC(OC8CCCC(COCCCC9CCCCC9)O8)CC7)O6)CC(C6OC7CCCC(O)C7CC6OC6CCCCO6)C5)O4)CC3)O2)CC1

Scaffold Graph level:
CC1CCC(CCCCCC2CCCC(CC3CCC(CCC(C)CCC4CCCC(CC5CC(CC6CCCC(CCC(C)CCC7CCC(CC8CCCC(CCCCCC9CCCCC9)C8)CC7)C6)CC(C6CC7CCCC(C)C7CC6CC6CCCCC6)C5)C4)CC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 0.64

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Chemical structure download