Identification
| Names | Sesamin |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | Not Available |
| Chemical Formula | C20H18O6 |
| Aglycones | Sesamin |
| PubChem ID | 72307 |
| CAS ID | 607-80-7 |
| ChEBI ID | - |
| SMILES | [H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1 |
Sesamin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 354.36 | 0 | 6 | 55.4 | 3.69 | 26 | 2 | 300.51 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.237 | 53.58 | Good | Binder | Medium | 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 | Non-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.