Summary

IMPPAT Phytochemical identifier: IMPHY006212

Phytochemical name: Valerenic acid

Synonymous chemical names:
valerenic acid

External chemical identifiers:
CID:6440940, ChEMBL:CHEMBL1545045, ChEBI:9921, ZINC:ZINC000015657741, FDASRS:34NDB285PM, SureChEMBL:SCHEMBL403082, MolPort-003-935-694

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Chemical structure information

SMILES:
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)C

InChI:
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

InChIKey:
FEBNTWHYQKGEIQ-SUKRRCERSA-N

DeepSMILES:
C[C@@H]CC[C@H]C=CCC[C@H]95)))C)))/C=C/C=O)O))C

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

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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: 2.547

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Chemical structure download