Identification
| Names | Procyanidin dimer B1 |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Proanthocyanidin dimers |
| Synonyms | EC-(4b,8)-C |
| Chemical Formula | C30H26O12 |
| Aglycones | Procyanidin dimer B1 |
| PubChem ID | - |
| CAS ID | 20315-25-8 |
| ChEBI ID | - |
| SMILES | [H][C@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O |
Procyanidin dimer B1
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 578.53 | 10 | 12 | 220.75 | 2.58 | 42 | 3 | 475.67 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.565 | 226.015 | 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.