Patchoulol Details
:
IUPAC Name
(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 10955174 |
| Molecular Weight (g/mol) | 222.37 |
| Molecular Formula | C15H26O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-3-ol |
| Canonical SMILES | C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O |
| PUBCHEM IUPAC INCHIKEY | GGHMUJBZYLPWFD-CUZKYEQNSA-N |
| Solubility Level | 2 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.1 |
| CACTVS TPSA | " 20.2 Ų" |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 3.427 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.17218 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | TRUE |
| 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
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 | ||||||
| 4 | ||||||
| 5 | ||||||
| 6 | ||||||
| 7 | ||||||
| 8 | ||||||
| 9 | ||||||
| 10 | ||||||
| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-bacterial | 33 | 38163903 | Patchoulol | |
| 2 | Anti-inflammatory | 15 | 38163903 | Patchoulol | |
| 3 | Analgesic | 38163903 | Patchoulol | ||
| 4 | Anti-gastric ulcer | Patchoulol | |||
| 5 | Anti-photoaging | 38163903 | Patchoulol |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)