Summary

IMPPAT Phytochemical identifier: IMPHY014431

Phytochemical name: Sodium oleanolate

Synonymous chemical names:
sodium salt of ursolic acid

External chemical identifiers:
CID:49857633, FDASRS:LVB19G8AUT

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)[O-])C)C.[Na+]

InChI:
InChI=1S/C30H48O3.Na/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7;/h8,20-23,31H,9-18H2,1-7H3,(H,32,33);/q;+1/p-1/t20-,21-,22+,23-,27-,28+,29+,30-;/m0./s1

InChIKey:
QNELTPKHJFMSNK-RLFONNADSA-M

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)[O-]))))))))))C)))))C.[Na+]

Functional groups:
CC(=O)[O-], CC=C(C)C, CO, [Na+]

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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: 2.878

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Chemical structure download