E-E-Alpha-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
Floral
Physical and Chemical properties
| PUBCHEM ID | 5281516 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 6 |
| IUPAC Name | (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene |
| Canonical SMILES | C=C/C(C)=C/C/C=C(C)/CC/C=C(C)/C |
| PUBCHEM IUPAC INCHIKEY | CXENHBSYCFFKJS-VDQVFBMKSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.924 |
Absorption and Metabolism information
| XLOGP3 AA | 6.1 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 5.46 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 5.24511 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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: Summary | Active | ||
| 3 | 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 | |||
| 4 | 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 | |||
| 5 | 502-61-4 | PPARG | qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor gamma (PPARg) signaling pathway: Summary | Active | ||
| 6 | 502-61-4 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway | Active | ||
| 7 | 502-61-4 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway: Summary | Active | ||
| 8 | 502-61-4 | HSPB1 | qHTS assay for small molecule activators of the heat shock response signaling pathway: Summary | Active | ||
| 9 | 502-61-4 | NR3C1 | qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway | Active | ||
| 10 | 502-61-4 | NR3C1 | qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway: Summary | 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 - Rev3 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 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway | Active | ||
| 15 | 502-61-4 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway: Summary | Active | ||
| 16 | 502-61-4 | HSPB1 | qHTS assay for small molecule activators of the heat shock response signaling pathway: Summary | Active | ||
| 17 | 502-61-4 | NR3C1 | qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway | Active | ||
| 18 | 502-61-4 | NR3C1 | qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway: Summary | Active | ||
| 19 | 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 | |||
| 20 | 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 | |||
| 21 | 502-61-4 | PPARG | qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor gamma (PPARg) signaling pathway: Summary | Active | ||
| 22 | 502-61-4 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway | Active | ||
| 23 | 502-61-4 | NFE2L2 | qHTS assay for small molecule agonists of the antioxidant response element (ARE) 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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 502-61-4 | E-E-Alpha-Farnesene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Jasmin | Jasminum sambac essential oil | ||
| 2 | Bay | Pimenta Racemosa essential oil | ||
| 3 | Shampoo ginger. Bitter ginger | Zingiber zerumbet essential oil | ||
| 4 | Ginger | Zingiber officinale essential oil | ||
| 5 | Goatweed | Ageratum conyzoides essential oil | ||
| 6 | Yellow bugle | Ajuga chamaepitys essential oil | ||
| 7 | Elsholtzia blanda | Elsholtzia blanda essential oil | ||
| 8 | Matricaria chamomilla | Matricaria chamomilla essential oil |
Compound Image
2D Structure
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