AromaDb: A Database of Plant's Aroma Molecules

(2z,6e)-Farnesol Details

: IUPAC Name
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
3790-71-4
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID1549108
Molecular Weight (mg/mol)222.366
Molecular FormulaC15H26O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
IUPAC Name(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Canonical SMILESC/C(C)=CCC/C(C)=C/CC/C(C)=C/CO
PUBCHEM IUPAC INCHIKEYCRDAMVZIKSXKFV-PVMFERMNSA-N
Solubility Level3
Vapour Pressure-3.325

Absorption and Metabolism information

XLOGP3 AA4.8
CACTVS TPSA20.2
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.76
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.96636 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNR1H4, RDH16,ISYNA1, HMGCR, MAOB, AKR1B10, AKR1C3, IVL, CACNA1B, MVK, PCYT1A, FDFT1, RHOA, RELA, IL6, NR1H2, ESR1, NR1H3, MAP2K1, MAPK1, GSR, PPARA, NFKB1, BAK1, TLR6

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 3790-71-4 NR1H4, RDH16, ISYN Candida albicans 2812148
2 3790-71-4 NR1H4, RDH16, ISYN Candida albicans 2812148
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1Anti-bacterial33 3790-71-4 (2z,6e)-Farnesol

Compound Image


2D Structure

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(External database - ChemAxon)