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989-51-5

989-51-5 structural image
Product Name: (-)-Epigallocatechin gallate
Formula: C22H18O11
Synonyms: EGCG;(?)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate;(?)-cis-3,3′,4′,5,5′,7-Hexahydroxy-flavane-3-gallate;(?)-Epigallocatechin gallate
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 140 - 142 °C
Collision Cross Section 206.1 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07

Environment
GHS09
GHS Hazard Statements H302:Acute toxicity,oral
H317:Sensitisation, Skin
H319:Serious eye damage/eye irritation
H411:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P273:Avoid release to the environment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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 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

(-)-epigallocatechin 3-gallate is a gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent, a plant metabolite, a geroprotector and an apoptosis inducer. It is a gallate ester, a polyphenol and a member of flavans. It is functionally related to a (-)-epigallocatechin.