AromaDb: A Database of Plant's Aroma Molecules

3,7-Dihydroxy-4-methoxyflavan Details

: IUPAC Name
3,7-Dihydroxy-4-methoxyflavan
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet aroma??????

Physical and Chemical properties

PUBCHEM ID11196546
Molecular Weight (mg/mol)272.304
Molecular FormulaC16H16O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name3,7-Dihydroxy-4-methoxyflavan
Canonical SMILESCOc3ccc([C@H]2CCc1ccc(O)cc1O2)cc3O
PUBCHEM IUPAC INCHIKEYKGTOSQKIOMIICT-CQSZACIVSA-N
Solubility Level3
Vapour Pressure-8.201

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP983.456
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.716935
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
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 3,7-Dihydroxy-4-methoxyflavan

Compound Image


2D Structure

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