Summary

IMPPAT Phytochemical identifier: IMPHY006190

Phytochemical name: Valerenolic acid

Synonymous chemical names:
valerenolic acid

External chemical identifiers:
CID:6439586, ChEBI:174304

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Chemical structure information

SMILES:
CC1CCC(C2=C(CC(C12)O)C)/C=C(/C(=O)O)C

InChI:
InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+

InChIKey:
XJNQXTISSHEQKD-UXBLZVDNSA-N

DeepSMILES:
CCCCCC=CCCC95)O)))C)))/C=C/C=O)O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Valerenane sesquiterpenoids

NP-Likeness score: 2.541

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Chemical structure download