Vulgarone Details
:
IUPAC Name
(1S,8S)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 6430834 |
| Molecular Weight (g/mol) | 218.33 |
| Molecular Formula | " C15H22O" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1S,8S)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one |
| Canonical SMILES | CC1=CC(=O)[C@H]2C3[C@@H]1C2(CCCC3(C)C)C |
| PUBCHEM IUPAC INCHIKEY | KTPOZFYJWLGJGH-ATAKMUTHSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.6 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.332 |
| EXT CYP2D6#Prediction | FALSE |
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 | 1.87731 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | TRUE |
| 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 |
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-bacterial | 33 | 20162399 | Vulgarone |
Compound Image
2D Structure
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