Summary

IMPPAT Phytochemical identifier: IMPHY014007

Phytochemical name: Olean-12-en-28-oic acid, 3beta-hydroxy-, methyl ester, acetate

Synonymous chemical names:
methyl oleanolate acetate, oleanolic acid methyl ester acetate

External chemical identifiers:
CID:609115

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Chemical structure information

SMILES:
COC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CCC(C1(C)C)OC(=O)C)(C)C

InChI:
InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3

InChIKey:
VTZCFEUQVQTSSV-UHFFFAOYSA-N

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

Functional groups:
CC=C(C)C, 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: Oleanane triterpenoids

NP-Likeness score: 3.104

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Chemical structure download