AromaDb: A Database of Plant's Aroma Molecules

A-Bisabolol Details

: IUPAC Name
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
515-69-5
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID1549992
Molecular Weight (mg/mol)222.366
Molecular FormulaC15H26O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Canonical SMILESC/C(C)=C/CCC(C)(O)C1C/C=C(C)CC1
PUBCHEM IUPAC INCHIKEYRGZSQWQPBWRIAQ-LSDHHAIUSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.8
CACTVS TPSA20.2
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.309
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.64691 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 515-69-5 CYP1A1 Rattus norvegicus bisabolol results in decreased activity of CYP1A1 protein decreases^activity 15936245
2 515-69-5 CYP1A1 Rattus norvegicus bisabolol results in decreased activity of CYP1A1 protein decreases^activity 15936245
3 515-69-5 CYP2B1 Rattus norvegicus bisabolol results in decreased activity of CYP2B1 protein decreases^activity 15936245
4 515-69-5 CYP2B1 Rattus norvegicus bisabolol results in decreased activity of CYP2B1 protein decreases^activity 15936245
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 515-69-5 A-Bisabolol

Compound Image


2D Structure

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(External database - ChemAxon)