AromaDb: A Database of Plant's Aroma Molecules

1,10-Dihydronootkatone Details

: IUPAC Name
Dihydronootkatone
:Chemical Class
Ketone
:CAS Registry Number
20489-53-6
:Description

:Fragrance Type
green aroma??????

Physical and Chemical properties

PUBCHEM ID11572085
Molecular Weight (mg/mol)220.357
Molecular FormulaC15H24O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NameDihydronootkatone
Canonical SMILESC=C(C)[C@@H]2CC[C@H]1CC(=O)C[C@@H](C)[C@]1(C)C2
PUBCHEM IUPAC INCHIKEYNMALGKNZYKRHCE-CXTNEJHOSA-N
Solubility Level2
Vapour Pressure-2.527

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.58
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 LD501.13655
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

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 20489-53-6
2 20489-53-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 20489-53-6 1,10-Dihydronootkatone

Compound Image


2D Structure

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