Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013113

Phytochemical name: (20S,28S)-28-Methoxy-20,28-epoxytaraxasterane-3beta-ol

Synonymous chemical names:
20beta28-epoxy-28alpha-methoxytaraxasteran-3beta-ol

External chemical identifiers:
CID:CID_16083124, ChEMBL:CHEMBL500910, ZINC:ZINC000042808074

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Chemical structure information

SMILES:
CO[C@H]1O[C@@]2(C)CC[C@]31CC[C@@]1([C@@H]([C@H]3[C@@H]2C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C31H52O3/c1-19-24-20-9-10-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,6)28(20,5)15-17-31(24)18-16-30(19,7)34-25(31)33-8/h19-25,32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30-,31+/m0/s1

InChIKey:
KODHIHGBCAPDKG-GCWNOTCBSA-N

DeepSMILES:
CO[C@H]O[C@@]C)CC[C@@]6CC[C@@][C@@H][C@H]6[C@@H]%10C)))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C

Functional groups:
CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC1)CC23

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.013

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Chemical structure download