Identification
| Names | Prodelphinidin dimer B3 |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Proanthocyanidin dimers |
| Synonyms | GC-(4,8)-C ; Dimer GC-C |
| Chemical Formula | C30H26O14 |
| Aglycones | Prodelphinidin dimer B3 |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1 |
Prodelphinidin dimer B3
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 610.52 | 12 | 14 | 261.2 | 2 | 44 | 3 | 491.71 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.081 | 267.646 | Very Low | Non - Binder | Undefined | 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 | Non - 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.