AromaDb: A Database of Plant's Aroma Molecules

Sclareol Details

: IUPAC Name
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID73114
Molecular Weight (mg/mol)308.499
Molecular FormulaC20H36O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Canonical SMILESC=CC(C)(O)CCC2C(C)(O)CCC1C(C)(C)CCCC12C
PUBCHEM IUPAC INCHIKEYXVULBTBTFGYVRC-FFADBYAMSA-N
Solubility Level2
Vapour Pressure-6.207

Absorption and Metabolism information

XLOGP3 AA4.9
CACTVS TPSA40.5
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP984.27
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 LD505.71345 g/kg_body_weight
Ocular IrritancySevere
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 Sclareol

Compound Image


2D Structure

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