Identification
| Names | Theaflavin 3,3'-O-digallate |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Theaflavins |
| Synonyms | Not Available |
| Chemical Formula | C43H32O20 |
| Aglycones | Theaflavin and Gallic acid |
| PubChem ID | 5748168 |
| CAS ID | 33377-72-9 |
| ChEBI ID | - |
| SMILES | [H][C@@]1(OC2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(=O)C=C(C=C12)C1OC2=CC(O)=CC(O)=C2C[C@H]1O |
Theaflavin 3,3'-O-digallate
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 868.71 | 13 | 20 | 351.11 | 3.58 | 63 | 8 | 690 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.378 | 358.224 | Very Low | Non - Binder | Undefined | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | No Hit |
| TOPKAT | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.