Saupirin Details
:
IUPAC Name
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | "181128 " |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 346.4 |
| Molecular Formula | " C19H22O6" |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate |
| Canonical SMILES | C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO |
| PUBCHEM IUPAC INCHIKEY | KHSCYOFDKADJDJ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 0.6 |
| CACTVS TPSA | " 93.1 Ų" |
| BBB Level | 3 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 1.381 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.46044 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
2D Structure
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