AromaDb: A Database of Plant's Aroma Molecules

Acorenone Details

: IUPAC Name
(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12480741
Molecular Weight (mg/mol)220.35
Molecular FormulaC15H24O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name(1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one
Canonical SMILESC/C1=C/CC2(CC1=O)C(C)CCC2C(C)C
PUBCHEM IUPAC INCHIKEYHBTHUBMUAHAWBC-YDHLFZDLSA-N
Solubility Level2
Vapour Pressure-2.707

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA17.1
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.947
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 LD500.409951 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Acorenone

Plant Variety and Essential oils

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

Compound Image


2D Structure

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(External database - ChemAxon)