E-isolongifolanone Details
:
IUPAC Name
2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-10-one
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
woody earthy, camphoraceous patchouli odor
Physical and Chemical properties
| PUBCHEM ID | 90978 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 220.35 |
| Molecular Formula | C15H24O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-10-one |
| Canonical SMILES | CC1(CCC(=O)C2C13CCC(C3)C2(C)C)C |
| PUBCHEM IUPAC INCHIKEY | VCOCESNMLNDPLX-UHFFFAOYSA-N |
| Solubility Level | |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 3.3 |
| CACTVS TPSA | 17.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.115 |
| EXT CYP2D6#Prediction | 0 |
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 | |
| Rat Oral LD50 | 3.3135 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | |
| 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-inflammatory | 15 | 38184514 | E-isolongifolanone | |
| 2 | Antioxidant | 38 | 38184514 | E-isolongifolanone | |
| 3 | Anti-Cancer | 2 | 38184514 | E-isolongifolanone |
Compound Image
2D Structure
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