Summary

IMPPAT Phytochemical identifier: IMPHY009671

Phytochemical name: Olean-12-en-29-oic acid, 3,23-dihydroxy-, (3beta,4beta,20alpha)-

Synonymous chemical names:
azukisapogenol

External chemical identifiers:
CID:158946

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Chemical structure information

SMILES:
OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C(=O)O)C)C)C

InChI:
InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22-,23+,25-,26?,27+,28-,29-,30-/m1/s1

InChIKey:
VVWRIMSHBALFKN-XFCCUOHHSA-N

DeepSMILES:
OC[C@@]C)[C@@H]O)CC[C@]C6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCCC6))C)C=O)O)))))C)))))))))C)))))C

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

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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: 3.171

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Chemical structure download