AromaDb: A Database of Plant's Aroma Molecules

Stanols Details

: IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID119394
Molecular Weight (mg/mol)402.696
Molecular FormulaC28H50O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILESCC(C)C(C)CCC(C)C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C
PUBCHEM IUPAC INCHIKEYARYTXMNEANMLMU-ATEDBJNTSA-N
Solubility Level0
Vapour Pressure-6.382

Absorption and Metabolism information

XLOGP3 AA9.6
CACTVS TPSA20.2
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.877
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 LD504.62446 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 Stanols

Compound Image


2D Structure

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