Abietatriene Details
:
IUPAC Name
(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
:Chemical Class
Diterpene
:CAS Registry Number
:Description
:Fragrance Type
woody spicy herbal
Physical and Chemical properties
| PUBCHEM ID | 6432211 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 270.5 |
| Molecular Formula | C20H30 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| IUPAC Name | (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Canonical SMILES | CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C |
| PUBCHEM IUPAC INCHIKEY | QUUCYKKMFLJLFS-AZUAARDMSA-N |
| Solubility Level | 1 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 7.1 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 2 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 6.245 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.915564 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | FALSE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-microbial | 63 | https://www.sciencedirect.com/science/article/abs/pii/S0031942200908343 | Abietatriene |
Compound Image
2D Structure
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