Identification
| Names | Pterostilbene |
|---|---|
| Class | Stilbenes |
| Sub-Class | Stilbenes |
| Family | Stilbenes |
| Synonyms | 3,5-Dimethyl-resveratrol |
| Chemical Formula | C16H16O3 |
| Aglycones | Pterostilbene |
| PubChem ID | 5281727 |
| CAS ID | 537-42-8 |
| ChEBI ID | - |
| SMILES | COC1=CC(C=CC2=CC=C(O)C=C2)=CC(OC)=C1 |
Pterostilbene
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 256.3 | 1 | 3 | 38.7 | 4.06 | 19 | 4 | 241.98 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.541 | 38.675 | Good | Binder | High | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | No Hit |
| TOPKAT | Multi-Carcinogen | Toxic | Mutagen | Mild | Toxic |
| VEGA | Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.