AromaDb: A Database of Plant's Aroma Molecules

Isopatchoulenone Details

: IUPAC Name
NA
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12308615
Molecular Weight (mg/mol)218.335
Molecular FormulaC15H22O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name
Canonical SMILESC/C2=C/1CC3CCC(C)C1(CC2=O)C3(C)C
PUBCHEM IUPAC INCHIKEYGIGKXOAUYMWORB-OSQNNJELSA-N
Solubility Level2
Vapour Pressure-2.951

Absorption and Metabolism information

XLOGP3 AA3.4
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.316
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 ToxicityToxic
Rat Oral LD500.736524 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Isopatchoulenone

Compound Image


2D Structure

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