Summary

IMPPAT Phytochemical identifier: IMPHY000399

Phytochemical name: beta-Bisabolene

Synonymous chemical names:
(+)-beta-bisabolene, beta bisabolene, beta-bisabolene, beta-bisabolene*, bisabolene, beta, β -bisabolene, β- bisabolene, β-bisabolen, β-bisabolene, β-bisabolene*

External chemical identifiers:
CID:10104370, ChEMBL:CHEMBL1077088, ChEBI:49263, ZINC:ZINC000001846611, FDASRS:S19BRC22QA, SureChEMBL:SCHEMBL83912

---

Chemical structure information

SMILES:
CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C

InChI:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1

InChIKey:
XZRVRYFILCSYSP-OAHLLOKOSA-N

DeepSMILES:
CC=CCCC=C)[C@H]CCC=CC6))C)))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: 2.872

---

Chemical structure download