Summary

IMPPAT Phytochemical identifier: IMPHY014845

Phytochemical name: Bisabolol

Synonymous chemical names:
(+)-α-bisabolol, (-bisabolol, alpha bisabolol (+), bisabolol, d-alpha-bisabolol

External chemical identifiers:
CID:1549992, ChEMBL:CHEMBL1171719, ZINC:ZINC000001609418, FDASRS:36HQN158VC, SureChEMBL:SCHEMBL24988, MolPort-020-015-946

---

Chemical structure information

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

InChI:
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1

InChIKey:
RGZSQWQPBWRIAQ-LSDHHAIUSA-N

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

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

---

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: 2.814

---

Chemical structure download