AromaDb: A Database of Plant's Aroma Molecules

E,E-Farnesene Details

: IUPAC Name
(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
:Chemical Class
Sesquiterpene
:CAS Registry Number
502-61-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID5281516
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
IUPAC Name(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Canonical SMILESC=C/C(C)=C/C/C=C(C)/CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYCXENHBSYCFFKJS-VDQVFBMKSA-N
Solubility Level2
Vapour Pressure-1.924

Absorption and Metabolism information

XLOGP3 AA6.1
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.46
EXT CYP2D6#Prediction1

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 LD505.24511 g/kg_body_weight
Ocular IrritancyNone
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
1 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway Active
2 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway Active
3 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway Active
4 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway: Summary Active
5 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway: Summary Active
6 502-61-4 NR3C1 qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway: Summary Active
7 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rev3 mutant cell line Active
8 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rev3 mutant cell line Active
9 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rev3 mutant cell line Active
10 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rad54/Ku70 mutant cell line Active
11 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rad54/Ku70 mutant cell line Active
12 502-61-4 qHTS assay for identifying genotoxic compounds that show differential cytotoxicity against isogenic chicken DT40 cell lines with known DNA damage response pathways - Rad54/Ku70 mutant cell line Active
13 502-61-4 PPARG qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor gamma (PPARg) signaling pathway: Summary Active
14 502-61-4 PPARG qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor gamma (PPARg) signaling pathway: Summary Active
15 502-61-4 PPARG qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor gamma (PPARg) signaling pathway: Summary Active
16 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway Active
17 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway Active
18 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway Active
19 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway: Summary Active
20 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway: Summary Active
21 502-61-4 NFE2L2 qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway: Summary Active
22 502-61-4 HSPB1 qHTS assay for small molecule activators of the heat shock response signaling pathway: Summary Active
23 502-61-4 HSPB1 qHTS assay for small molecule activators of the heat shock response signaling pathway: Summary Active
24 502-61-4 HSPB1 qHTS assay for small molecule activators of the heat shock response signaling pathway: Summary Active
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 502-61-4 E,E-Farnesene

Compound Image


2D Structure

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