AromaDb: A Database of Plant's Aroma Molecules

Alpha-Guaiene Details

: IUPAC Name
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type
balsamic

Physical and Chemical properties

PUBCHEM ID5317844
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Canonical SMILESC=C(C)C1CCC(C)/C2=C(C1)/C(C)CC2
PUBCHEM IUPAC INCHIKEYADIDQIZBYUABQK-RWMBFGLXSA-N
Solubility Level2
Vapour Pressure-1.885

Absorption and Metabolism information

XLOGP3 AA4.6
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.993
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 LD500.981534 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
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-Guaiene

Compound Image


2D Structure

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(External database - ChemAxon)