AromaDb: A Database of Plant's Aroma Molecules

Humulene Epoxide Ii Details

: IUPAC Name
(1R,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID10704181
Molecular Weight (mg/mol)220.35
Molecular FormulaC15H24O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name(1R,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene
Canonical SMILESC/C2=C/CC(C)(C)/C=CCC1(C)OC1CC2
PUBCHEM IUPAC INCHIKEYQTGAEXCCAPTGLB-UOAUIWSESA-N
Solubility Level2
Vapour Pressure-2.086

Absorption and Metabolism information

XLOGP3 AA3.8
CACTVS TPSA12.5
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.801
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 LD500.316261 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesTNFRSF10B, CXCL8

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 Humulene Epoxide Ii

Compound Image


2D Structure

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(External database - ChemAxon)