Identification
| Names | Episesaminol |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | Not Available |
| Chemical Formula | C20H18O7 |
| Aglycones | Episesaminol |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]12CO[C@@]([H])(C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@]2([H])C1=CC2=C(OCO2)C=C1 |
Episesaminol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 370.36 | 1 | 7 | 75.63 | 3.6 | 27 | 2 | 308.53 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.995 | 74.396 | Good | Binder | Low | 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 | Non - Carcinogen | Toxic | Non - Mutagen | Mild | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.