Summary

IMPPAT Phytochemical identifier: IMPHY011839

Phytochemical name: (Z)-gamma-bisabolene

Synonymous chemical names:
(-bisabolene, (2)-γ-bisabolene, (z )-γ-bisabolene, (z)- γ -bisabolene, (z)-g-bisabolene, (z)-gamma-bisabolene, (z)-γ-bisabolene, bisabolene, bisaboline, gamma-bisabolene, z-γ-bisabolene, γ-bisabolene, –bisabolene

External chemical identifiers:
CID:3033866, ChEBI:49238, ZINC:ZINC000030731544, FDASRS:E452K502K0, SureChEMBL:SCHEMBL1305609, MolPort-009-755-106

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Chemical structure information

SMILES:
CC(=CCC/C(=C1/CCC(=CC1)C)/C)C

InChI:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+

InChIKey:
XBGUIVFBMBVUEG-CCEZHUSRSA-N

DeepSMILES:
CC=CCC/C=C/CCC=CC/6))C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=CCC1

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 2.782

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Chemical structure download