Summary

IMPPAT Phytochemical identifier: IMPHY003960

Phytochemical name: 23-Epivepaol

Synonymous chemical names:
c-23 epimer (isovepaol), isovepaol

External chemical identifiers:
CID:24796982, ChEBI:67302, ZINC:ZINC000096085753

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Chemical structure information

SMILES:
CO[C@@H]1O[C@@H]2[C@@](C1)(O)[C@@H]1C[C@H](O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@](O)(OC2)C(=O)OC)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]3OC(=O)C)C(=O)OC

InChI:
InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1

InChIKey:
HAIAPLNAMFKNPR-QYMXIDFGSA-N

DeepSMILES:
CO[C@@H]O[C@@H][C@@]C5)O)[C@@H]C[C@H]O6)[C@@][C@@]5C)O3))[C@]C)[C@H]O)[C@@H]OC[C@][C@H]5[C@@][C@H]9[C@]O)OC5))C=O)OC)))))[C@@H]OC=O)/C=C/C))/C))))C[C@H]6OC=O)C))))))))C=O)OC

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CO, COC, COC(=O)[C@@](C)(O)OC, COC(C)=O, CO[C@H]1CC[C@H](OC)O1, C[C@@]1(C)O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23

Scaffold Graph/Node level:
C1CC2COC3CC(C45OC4C4CC5OC5OCCC54)C4COCC4(C1)C23

Scaffold Graph level:
C1CC2CC3CC(C2C1)C1CC31C1CC2CCC3CCCC4(CCCC14)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.123

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Chemical structure download