Summary

IMPPAT Phytochemical identifier: IMPHY011896

Phytochemical name: Valencene

Synonymous chemical names:
(+)-valencene, valancene, valencene

External chemical identifiers:
CID:9855795, ChEMBL:CHEMBL3186909, ChEBI:61700, ZINC:ZINC000001734352, FDASRS:96H21P91IG, SureChEMBL:SCHEMBL53289, MolPort-002-507-184

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C

InChI:
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

InChIKey:
QEBNYNLSCGVZOH-NFAWXSAZSA-N

DeepSMILES:
CC=C)[C@@H]CCC=CCC[C@H][C@@]6C%10)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eremophilane sesquiterpenoids

NP-Likeness score: 2.834

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Chemical structure download