Verticiol Details
:
IUPAC Name
(3E,7Z)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
:Chemical Class
Diterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5377475 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 290.5 |
| Molecular Formula | " C20H34O" |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (3E,7Z)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol |
| Canonical SMILES | C/C/1=C/CC/C(=C/CC2CCC(C(C2(C)C)CC1)(C)O)/C |
| PUBCHEM IUPAC INCHIKEY | CQWSCMMFUZYKBO-MVTUEYSXSA-N |
| Solubility Level | 1 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.7 |
| CACTVS TPSA | 20.2 Ų |
| BBB Level | 0 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.559 |
| 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 | Toxic |
| Rat Oral LD50 | 1.2163 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 Image
2D Structure
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