AromaDb: A Database of Plant's Aroma Molecules

Isocaryophyllene Details

: IUPAC Name
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5281522
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Canonical SMILESC=C1CC/C=C(C)CCC2C1CC2(C)C
PUBCHEM IUPAC INCHIKEYNPNUFJAVOOONJE-FLFDDASRSA-N
Solubility Level2
Vapour Pressure-1.784

Absorption and Metabolism information

XLOGP3 AA4.4
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.753
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.76017 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesMAPK14, TNF

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 Isocaryophyllene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Tegetes Vanphool Tagetes minuta Vanphool essential oil
2 Henna Lawsonia inermis essential oil
3 Bluebeard Caryopteris odorata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)