(-)-Epigallocatechin gallate - Moligand™, analytical standard , CAS No.989-51-5

CAS: 989-51-5 Cat. No.: E107403 Formula: C₂₂H₁₈O₁₁ Molecular Weight: 458.37 Beilstein Registry Number: 17(5)8,506 EC Number: 619-381-5

GRADE & PURITY Analytical standard, Moligand™

Synonyms

EGCG | 3-O-Gallate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

(-)-Epigallocatechin Gallate (EGCG) is a strong polyphenol catechin antioxidant found in green tea, reported to have broad efficacy against many conditions generated from oxidative damage. Extensive oxidation of low density lipoproteins (LDLs) is correlated to cardiovascular diseases, and EGCG is reported to strongly inhibit Cu(2+)-mediated oxidative modification of LDLs. The antiapoptotic proteins Bcl-2 and Bcl-x(L) are observed to suppress apoptosis and convey survival to heavily damaged and mutated cells in vitro, and EGCG (along with the other catechins) is shown to directly inhibit these proteins, reestablishing the normal apoptotic pathway in the cell. EGCG also inhibits NOS2 (iNOS).
An inhibitor of Bcl-2 and NOS2

Specifications

Synonyms

EGCG | 3-O-Gallate

Specifications & Purity

analytical standard, Moligand™

Biochemical and Physiological Mechanisms

(-) Epigallocatechin Gallate sulfonate (EGCG) is a major polyphenol in green tea that can inhibit cell proliferation and induce cell apoptosis. (-) Epigallocatechin Gallate sulfate can inhibit the activity of glutamate dehydrogenase 1/2 (GDH1/2, GLUD1/2).

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard, Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

Pubchem Sid

508806397

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508806397

Canonical Smiles

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

IUPAC Name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

InChIKey

WMBWREPUVVBILR-WIYYLYMNSA-N

INCHI

1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

Isomeric SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

WGK Germany

2

RTECS

KB5200000

UN Number

3077

Packing Group

III

Molecular Weight

458.37

Beilstein

17(5)8,506

Reaxy-Rn

375093

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=375093&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans
        • Level5 Flavan-3-ols
          • Level6 Catechins
            • Level7 Catechin gallates

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: Flavan-3-ols - Catechins
• Direct Parent: Catechin gallates
• Alternative Parents: Epigallocatechins 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters 1-benzopyrans Pyrogallols and derivatives Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Catechin gallate - Epigallocatechin - 3'-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Chromane - Benzopyran - 1-benzopyran - Pyrogallol derivative - Benzenetriol - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Oxacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
• External Descriptors: Proanthocyanidins

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (1 Activities)

Discover Target: DNMT1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

EP300 Tchem Histone acetyltransferase p300 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

RAD52 Tchem DNA repair protein RAD52 homolog (3 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PSMB5 Tclin Proteasome subunit beta type-5 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (1 Activities)

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ABCB1 Tchem Multidrug resistance protein 1 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KAT2B Tchem Histone acetyltransferase KAT2B (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TERT Tchem Telomerase reverse transcriptase (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TTR Tclin Transthyretin (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PGAM1 Tchem Phosphoglycerate mutase 1 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BCL2 Tclin Apoptosis regulator Bcl-2 (2 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BACE1 Tchem Beta-secretase 1 (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

APP Tclin Amyloid-beta A4 protein (1 Activities)

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Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PGD Tchem 6-phosphogluconate dehydrogenase, decarboxylating (1 Activities)

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DHFR Tclin Dihydrofolate reductase (3072 Activities)

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ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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ELANE Tclin Leukocyte elastase (8173 Activities)

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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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APP Tclin Amyloid-beta A4 protein (8510 Activities)

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ALB Tchem Serum albumin (2651 Activities)

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AMY1A Salivary alpha-amylase (100 Activities)

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SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)

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CSNK1E Tclin Casein kinase I epsilon (1412 Activities)

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

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ICAM1 Tchem Intercellular adhesion molecule-1 (260 Activities)

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MAPKAPK5 Tchem MAP kinase-activated protein kinase 5 (2831 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

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MET Tclin Hepatocyte growth factor receptor (10718 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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FASN Tchem Fatty acid synthase (3390 Activities)

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HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGD Tchem 6-phosphogluconate dehydrogenase (58 Activities)

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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BACE1 Tchem Beta-secretase 1 (15641 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TERT Tchem Telomerase reverse transcriptase (2428 Activities)

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MMP7 Tchem Matrix metalloproteinase 7 (1073 Activities)

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ADAMTS4 Tchem ADAMTS4 (425 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADAMTS5 Tchem ADAMTS5 (711 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)

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CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)

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CLK3 Tchem Dual specificity protein kinase CLK3 (2711 Activities)

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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)

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Homo sapiens (32628 Activities)

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BXPC-3 (2997 Activities)

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Caco-2 (12174 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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MDA-MB-468 (9477 Activities)

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Associated Targets(non-human)

fabI Enoyl-[acyl-carrier-protein] reductase (206 Activities)

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ERG1 Squalene monooxygenase (20 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pol Human immunodeficiency virus type 1 protease (9113 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

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blaZ Beta-lactamase (285 Activities)

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Ttr Transthyretin (14 Activities)

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Hsd11b1 11-beta-hydroxysteroid dehydrogenase 1 (202 Activities)

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Mmp13 Matrix metalloproteinase 13 (19 Activities)

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PTGES Prostaglandin E synthase (10 Activities)

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PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

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DPP4 Dipeptidyl peptidase IV (11 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcb1b P-glycoprotein 1 (174 Activities)

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Mmp2 Matrix metalloproteinase-2 (12 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hsd11b2 11-beta-hydroxysteroid dehydrogenase 2 (82 Activities)

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Pkm Pyruvate kinase isozymes M1/M2 (66 Activities)

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pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Salmonella typhimurium (15756 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Streptococcus mutans (2687 Activities)

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Bacillus subtilis (32866 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Enterococcus faecalis (29875 Activities)

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Pichia kudriavzevii (7448 Activities)

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Leishmania infantum (5912 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida tropicalis (8381 Activities)

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Leishmania amazonensis (3813 Activities)

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Human alphaherpesvirus 2 (4932 Activities)

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Human gammaherpesvirus 4 (1538 Activities)

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Influenza B virus (2113 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Hepatitis B virus (7925 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Hepatitis C virus (23859 Activities)

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Influenza A virus (11224 Activities)

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Clavispora lusitaniae (671 Activities)

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Stenotrophomonas maltophilia (1743 Activities)

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3T3-L1 (3664 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol (~20 mg/ml), dimethyl formamide (~20 mg/ml), DMSO (~20 mg/ml), water (>5 mg/ml), DMF, PBS pH 7.2, and Methanol.
• Sensitivity: Air sensitive，Light sensitive
• Specific Rotation[α]: -175.5 ° (C=1, EtOH)
• Melt Point(°C): 212°C
• Molecular Weight: 458.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 458.085 Da
• Monoisotopic Mass: 458.085 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 667.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1