(E)-Alpha-Bergamotene Details
:
IUPAC Name
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
:Chemical Class
Alkene
:CAS Registry Number
:Description
alpha-Bergamotene is found in carrot. alpha-Bergamotene is a constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum).
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6429302 |
| Molecular Weight (g/mol) | 204.351 |
| Molecular Formula | C15H24 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| IUPAC Name | (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene |
| Canonical SMILES | C/C(C)=CCCC1(C)C2C/C=C(C)C1C2 |
| PUBCHEM IUPAC INCHIKEY | YMBFCQPIMVLNIU-SOUVJXGZSA-N |
| Solubility Level | 2 |
| Vapour Pressure | -1.594 |
Absorption and Metabolism information
| XLOGP3 AA | 4.8 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 4.699 |
| EXT CYP2D6#Prediction | 1 |
Toxicological Information
| Mouse Female FDA | Multi-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 | 2.84828 g/kg_body_weight |
| Ocular Irritancy | Mild |
| 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 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | (E)-Alpha-Bergamotene |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | French basil, Indian basil, Sweet basil | CIM-Sharada | Ocimum basilicum CIM-Sharada essential oil | |
| 2 | French basil, Indian basil, Sweet basil | Kusumohak | Ocimum basilicum Kusumohak essential oil | |
| 3 | Hornem | Ocimum ciliatum essential oil | ||
| 4 | Bay | Pimenta Racemosa essential oil | ||
| 5 | Kuth | Saussurea lappa essential oil | ||
| 6 | Goatweed | Ageratum conyzoides essential oil | ||
| 7 | Wild carrot | Daucus carota ssp. carota essential oil |
Compound Image
-Alpha-Bergamotene.png)
2D Structure
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