4233-96-9
Product Name:
(-)-Gallocatechin gallate
Formula:
C22H18O11
Synonyms:
(2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
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SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 458.4 g/mol |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 4 |
| Exact Mass | 458.08491139 g/mol |
| Monoisotopic Mass | 458.08491139 g/mol |
| Topological Polar Surface Area | 197 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 667 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
(-)-gallocatechin gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of (-)-gallocatechin. A natural product found in found in green tea. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, a human xenobiotic metabolite, an antineoplastic agent and a plant metabolite. It is a gallate ester, a polyphenol and a catechin. It is functionally related to a (-)-gallocatechin and a gallic acid. It is an enantiomer of a (+)-gallocatechin gallate.