Identification
Names | (+)-Gallocatechin 3-O-gallate |
---|---|
Class | Flavonoids |
Sub-Class | Flavanols |
Family | Catechins |
Synonyms | Not Available |
Chemical Formula | C22H18O11 |
Aglycones | (+)-Gallocatechin and Gallic acid |
PubChem ID | 5276890 |
CAS ID | 4233-96-9 |
ChEBI ID | - |
SMILES | OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1 |
(+)-Gallocatechin 3-O-gallate
Physicochemical Properties
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
---|---|---|---|---|---|---|---|
458.38 | 8 | 11 | 197.36 | 2.25 | 33 | 4 | 367.57 |
ADME Predicted Parameters*
Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
---|---|---|---|---|---|
3.097 | 201.684 | 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.