Summary

IMPPAT Phytochemical identifier: IMPHY011838

Phytochemical name: (E)-gamma-Bisabolene

Synonymous chemical names:
(e )-γ -bisabolene, (e)- γ -bisabolene, (e)-gamma-bisabolene, (e)-γ -bisabolene, (e-γ) bisabolene, e-γ -bisabolene, e-γ-bisabolene

External chemical identifiers:
CID:5352437, ChEBI:49239, ZINC:ZINC000059588412, FDASRS:L8M7R52O3B, SureChEMBL:SCHEMBL1305370, MolPort-046-703-281

---

Chemical structure information

SMILES:
CC(=CCC/C(=C/1CCC(=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-PFONDFGASA-N

DeepSMILES:
CC=CCC/C=CCCC=CC6))C)))))/C)))))C

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

---

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

---

Chemical structure download