Trans-Arbusculone Details
:
IUPAC Name
1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethanone
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 70555932 |
| Molecular Weight (g/mol) | 154.21 |
| Molecular Formula | C9H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethanone |
| Canonical SMILES | CC(=O)[C@H]1CC[C@@](O1)(C)C=C |
| PUBCHEM IUPAC INCHIKEY | FBFSXARBCWGXJL-RKDXNWHRSA-N |
| Solubility Level | 4 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.2 |
| CACTVS TPSA | 26.3 Ų |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | FALSE |
| AlogP98 | 1.079 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.51912 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | FALSE |
| 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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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
2D Structure
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