AromaDb: A Database of Plant's Aroma Molecules

Ledol Details

: IUPAC Name
(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
:Chemical Class
:CAS Registry Number
577-27-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID92812
Molecular Weight (mg/mol)222.366
Molecular FormulaC15H26O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Canonical SMILESCC1CCC2C1C3C(CCC2(C)O)C3(C)C
PUBCHEM IUPAC INCHIKEYAYXPYQRXGNDJFU-AOWZIMASSA-N
Solubility Level2
Vapour Pressure-3.359

Absorption and Metabolism information

XLOGP3 AA3.7
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.202
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 LD500.937386 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
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
1 577-27-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 577-27-5 Ledol

Compound Image


2D Structure

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(External database - ChemAxon)