Summary

IMPPAT Phytochemical identifier: IMPHY008951

Phytochemical name: Benthamic acid methyl ester

Synonymous chemical names:
benthamic acid methyl ester, randialic acid a

External chemical identifiers:
CID:601647

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Chemical structure information

SMILES:
COC(=O)C12CCC(C(C2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)O)(C)O)C

InChI:
InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3

InChIKey:
KVKFKYPXEAKDHI-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C)O))C

Functional groups:
CC=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 3.186

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Chemical structure download