Identification
| Names | Dimethylmatairesinol |
|---|---|
| Class | Lignans |
| Sub-Class | Lignans |
| Family | Lignans |
| Synonyms | Methylarctigenin |
| Chemical Formula | C22H26O6 |
| Aglycones | Dimethylmatairesinol |
| PubChem ID | 384877 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1 |
Dimethylmatairesinol
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 386.44 | 0 | 6 | 63.24 | 2.53 | 28 | 8 | 358.82 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.969 | 61.951 | 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 | Carcinogen | Toxic | Non - Mutagen | Moderate | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Non-Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.