AromaDb: A Database of Plant's Aroma Molecules

(Z)-isoelemicin Details

: IUPAC Name
1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5318557
Molecular Weight (mg/mol)208.254
Molecular FormulaC12H16O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Name1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene
Canonical SMILESC/C=C/c1cc(OC)c(OC)c(OC)c1
PUBCHEM IUPAC INCHIKEYRRXOQHQFJOQLQR-AATRIKPKSA-N
Solubility Level3
Vapour Pressure-3.246

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA27.7
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.734
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.91106 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 (Z)-isoelemicin

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Sweet wormwood, Quinghao CIM-Arogya Artemisia annua CIM-Arogya essential oil

Compound Image


2D Structure

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(External database - ChemAxon)