Pimaradiene Details
:
IUPAC Name
(4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
:Chemical Class
Diterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 440909 |
| Molecular Weight (g/mol) | 272.5 |
| Molecular Formula | " C20H32" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (4aS,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene |
| Canonical SMILES | "C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C " |
| PUBCHEM IUPAC INCHIKEY | XDSYKASBVOZOAG-RAUXBKROSA-N |
| Solubility Level | 1 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 7 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.763 |
| 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 | 1.60265 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 | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
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| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-photoaging | 38163903 | Pimaradiene |
Compound Image
2D Structure
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