AromaDb: A Database of Plant's Aroma Molecules

Alpha-Calacorene Details

: IUPAC Name
(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12302243
Molecular Weight (mg/mol)200.319
Molecular FormulaC15H20
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Canonical SMILESC/C1=C/CC(C(C)C)c2cc(C)ccc12
PUBCHEM IUPAC INCHIKEYCUUMXRBKJIDIAY-ZDUSSCGKSA-N
Solubility Level2
Vapour Pressure-2.208

Absorption and Metabolism information

XLOGP3 AA4.4
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.79
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.74071 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
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 Alpha-Calacorene

Compound Image


2D Structure

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(External database - ChemAxon)