AromaDb: A Database of Plant's Aroma Molecules

(E)-Caryophyllene Details

: IUPAC Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
:Chemical Class
Sesquiterpene
:CAS Registry Number
6753-98-6
:Description

alpha-Humulene is found in allspice. alpha-Humulene is a constituent of many essential oils including hops (Humulus lupulus) and cloves (Syzygium aromaticum). Alpha-humulene has been shown to exhibit anti-inflammatory function

:Fragrance Type
spice

Physical and Chemical properties

PUBCHEM ID5281520
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Canonical SMILESC/C1=C/CC/C(C)=CCC(C)(C)/C=CC1
PUBCHEM IUPAC INCHIKEYFAMPSKZZVDUYOS-HRGUGZIWSA-N
Solubility Level2
Vapour Pressure-1.512

Absorption and Metabolism information

XLOGP3 AA4.5
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.035
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 LD501.02535 g/kg_body_weight
Ocular IrritancyMild
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 6753-98-6 NA NA NA NA NA
2 6753-98-6 NA NA NA NA NA
3 6753-98-6 NA NA NA NA NA
4 6753-98-6 NA NA NA NA NA
5 6753-98-6 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6753-98-6 (E)-Caryophyllene

Compound Image


2D Structure

Download




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