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1257-08-5

1257-08-5 structural image
Product Name: (-)-Epicatechin gallate
Formula: C22H18O10
Synonyms: (−)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate;(−)-cis-3,3′,4′,5,7-Pentahydroxyflavane 3-gallate;(−)-Epicatechin gallate;3-O-Galloylepicatechin
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 257 - 258 °C
Collision Cross Section 202.9 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements 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.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
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 442.4 g/mol
XLogP3 1.5
Hydrogen Bond Donor Count 7
Hydrogen Bond Acceptor Count 10
Rotatable Bond Count 4
Exact Mass 442.08999677 g/mol
Monoisotopic Mass 442.08999677 g/mol
Topological Polar Surface Area 177 Ų
Heavy Atom Count 32
Formal Charge 0
Complexity 649
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

(-)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a gallate ester and a polyphenol. It is functionally related to a (-)-epicatechin and a gallic acid.