Confertiflorin Details
:
IUPAC Name
[(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 291096 |
| Molecular Weight (g/mol) | 306.4 |
| Molecular Formula | C17H22O5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| IUPAC Name | [(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate |
| Canonical SMILES | C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C)OC(=O)C |
| PUBCHEM IUPAC INCHIKEY | VWBKXLDATRBPOE-VICSMPQUSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2 |
| CACTVS TPSA | 69.7 Ų |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 1.842 |
| 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 | 1.17363 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 | Mild |
| 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) |
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Compound Image
2D Structure
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