| Field | Specification |
|---|---|
| Target | |
| Alternative names | (+)-Catechin 5-gallate; (+)-Catechin 5-O-gallate |
| CAS no. | |
| Applications | |
| Molecular weight | |
| Molecular formula | C22H18O10 |
| Activity | |
| Signaling pathway | |
| SMILES | |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
Catechin-5-O-gallate is a flavan-3-ol gallate in which gallic acid is esterified to the 5-hydroxyl group of the catechin A-ring. The structure supplied has the (2R,3S) configuration of (+)-catechin, which distinguishes it from gallates of (−)-epicatechin such as epicatechin-3-O-gallate. It is listed among the bioactive constituents of traditional Himalayan medicinal plants.
In a computational study of Himalayan plant phytochemicals, molecular docking predicted that catechin-5-O-gallate binds the SARS-CoV-2 main protease (3CLpro), papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp) and helicase, and in silico ADMET profiling predicted it to be a P-glycoprotein inhibitor[1]. These are computational predictions; they were not tested experimentally in the cited work. The compound is suitable as a starting point for experimental validation of these predicted interactions and for structure–activity studies of galloylated catechins.
Physical & Chemical Properties
| CAS Number | 128232-62-2 |
|---|---|
| Molecular Formula | C22H18O10 |
| Molecular Weight | 442.37 g/mol |
| Stereochemistry | (2R,3S) — (+)-catechin configuration |
| SMILES | O=C(C1=CC(O)=C(C(O)=C1)O)OC2=C3C(O[C@H](C4=CC(O)=C(C=C4)O)[C@H](C3)O)=CC(O)=C2 |
| Synonyms | (+)-Catechin 5-gallate; (+)-Catechin 5-O-gallate |
| Purity | Lot-specific; reported on the Certificate of Analysis |
| Signaling Pathway | Anti-infection; Membrane Transporter/Ion Channel |
| Storage | Please store the product under the recommended conditions in the Certificate of Analysis. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Literature Cited
Sources cited in this description. Peer-reviewed publications that used this product are listed under References.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with the Safety Data Sheet and your institution's chemical hygiene plan.
In Silico (Molecular Docking)
Predicted binding of catechin-5-O-gallate to SARS-CoV-2 targets by molecular docking[1]. The inhibition constants are values calculated from the docking scores, not measured in an enzyme assay.
| Target | PDB ID | Binding site | Binding energy (kcal/mol) | Calculated Ki |
|---|---|---|---|---|
| 3CLpro (main protease) | 6LU7 | Active site | −8.2 | 0.99 µM |
| PLpro (papain-like protease) | 7JRN | Active site | −7.1 | 6.34 µM |
| RdRp (RNA-dependent RNA polymerase) | 6M71 | Active site | −8.0 | 1.39 µM |
| Helicase | 6ZSL | ATP-binding site | −8.7 | 0.43 µM |
No experimental in vitro or in vivo data for this compound are reported by the manufacturer.
Data on this page are reproduced from the cited publication via the manufacturer's product documentation and have not been independently verified by BioHippo. They are provided for reference only.
Numbered citations refer to the Literature Cited list in the product description.
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