AromaDb: A Database of Plant's Aroma Molecules

Alpha-Gurjunene Details

: IUPAC Name
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
:Chemical Class
Alkene
:CAS Registry Number
489-40-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID15560276
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
Canonical SMILESC/C1=C2C(CC1)C(C)CCC3C2C3(C)C
PUBCHEM IUPAC INCHIKEYSPCXZDDGSGTVAW-XIDUGBJDSA-N
Solubility Level2
Vapour Pressure-2.145

Absorption and Metabolism information

XLOGP3 AA4.1
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.363
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 LD500.409346 g/kg_body_weight
Ocular IrritancyModerate
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
1 489-40-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 489-40-7 Alpha-Gurjunene

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)