AromaDb: A Database of Plant's Aroma Molecules

Pulegone Details

: IUPAC Name
5-methyl-2-propan-2-ylidenecyclohexan-1-one
:Chemical Class
:CAS Registry Number
15932-80-6
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID6988
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name5-methyl-2-propan-2-ylidenecyclohexan-1-one
Canonical SMILESC/C(C)=C1CCC(C)CC1=O
PUBCHEM IUPAC INCHIKEYNZGWDASTMWDZIW-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.12

Absorption and Metabolism information

XLOGP3 AA2.8
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.891
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.47879 g/kg_body_weight
Ocular IrritancyMild
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 15932-80-6 LDLR Ovis aries pulegone affects the activity of LDLR protein affects^activity 15663186
2 15932-80-6 TNF Rattus norvegicus pulegone results in increased expression of TNF mRNA increases^expression 15135310
3 15932-80-6 TYRR Rhipicephalus microplus pulegone results in increased activity of TYRR protein increases^activity 27986436
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 15932-80-6 Pulegone

Compound Image


2D Structure

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(External database - ChemAxon)