Summary

IMPPAT Phytochemical identifier: IMPHY000633

Phytochemical name: Methyl abrusgenate

Synonymous chemical names:
methyl (3beta,5eta,9eta,14eta)-3,22-dihydroxyolean-12-en-29-oate, methyl abrusgenate

Chemical structure information

SMILES:
COC(=O)[C@]1(C)CC(O)[C@]2([C@@H](C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C31H50O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21?,22?,23-,24?,27-,28+,29-,30?,31+/m0/s1

InChIKey:
DNAMZLPKKDEZFD-RNNLFRIHSA-N

DeepSMILES:
COC=O)[C@]C)CCO)[C@][C@@H]C6)C=CCC[C@@]C6CC%10))C))C)CCC[C@]6C)CC[C@@H]C6C)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: Oleanane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.961

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Chemical structure download