Eupaformonin Details
:
IUPAC Name
[(3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 11953933 |
| Molecular Weight (g/mol) | 306.4 |
| Molecular Formula | C17H22O5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| IUPAC Name | [(3aR,4R,6E,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate |
| Canonical SMILES | "C/C/1=CC[C@H](/C(=C[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C)OC(=O)C " |
| PUBCHEM IUPAC INCHIKEY | UYVDDCCDZKMLBM-IGERJXIRSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 1.3 |
| CACTVS TPSA | 72.8 Ų |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 2.067 |
| 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 | Non-Toxic |
| Rat Oral LD50 | 1.1277 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | FALSE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Cytotoxic | https://www.sciencedirect.com/science/article/abs/pii/S0040403901918623 | Eupaformonin |
Compound Image
2D Structure
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