AromaDb: A Database of Plant's Aroma Molecules

Beta-oplopenone Details

: IUPAC Name
1-[(1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
:Chemical Class
Ketone
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID21626411
Molecular Weight (mg/mol)220.35
Molecular FormulaC15H24O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name1-[(1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
Canonical SMILESC=C1CCC(C(C)C)C2C1CCC2C(C)=O
PUBCHEM IUPAC INCHIKEYYKWVCZPTAAKDIY-APIJFGDWSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.5
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.626
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 LD500.677707 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Beta-oplopenone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil
2 Lemon verbena Aloysia citrodora essential oil

Compound Image


2D Structure

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(External database - ChemAxon)