EPIGALOCATECHIN GALLATE

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Synonyms
Status
Molecule Category Free-form
UNII BQM438CTEL
EPA CompTox DTXSID1029889

Structure

InChI Key WMBWREPUVVBILR-WIYYLYMNSA-N
Smiles O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18O11
Molecular Weight 458.38
AlogP 2.23
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 3.0
Polar Surface Area 197.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Adhesion
- - - - 85
Enzyme Hydrolase
- 730 - - -14.31--4.27
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- 330-330 - - 47.6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - - - 18
Enzyme Oxidoreductase
- 250-720 - - 13-63
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 757 - - -18.24-38
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 82.02
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 26.6-88.17
Enzyme Protease Threonine protease Threonine protease PBT clan Threonine protease T1A subfamily
- 86 - - -
Enzyme
- 30-490 - 8-186 -18.24-38
Epigenetic regulator Writer DNA methyltransferase
- 500 - - 42
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- - - 234.42-335 -
Membrane receptor
- 500 - - 52.9-95.1
Other nuclear protein
- 277 - - -
Secreted protein
- - 400-400 - 53
Transcription factor
- - 700 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 45.88-49.04
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 122.6-124.1 - - -
Unclassified protein
- 360-580 - - 47-98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chlorocebus aethiops
- - - - 97
Chlorocebus sabaeus
- - - - 80
Clostridium histolyticum
- - - - 41.16
Cricetulus griseus
- - - - 45.88-49.04
Electrophorus electricus
- - - -
Equus caballus
- - - -
Escherichia coli
- 360-580 - - 90-98
Homo sapiens
39.87 86-757 400-700 335 -18.24-95.1
Human herpesvirus 4
- - - - 6.4-87.7
Human immunodeficiency virus 1
- 730 - - -
Influenza A virus (A/California/07/2009(H1N1))
- 870 - - -
Influenza A virus (A/Puerto Rico/8/1934(H1N1))
391 - - - -
Influenza A virus (A/udorn/1972(H3N2))
- - - - 89
Leishmania infantum
- - - - 47.5-98.7
Mus musculus
- - - - 17-90
Plasmodium falciparum
- 30-700 - 8-186 -
Plasmodium falciparum 3D7
- 320 - - -
Plasmodium falciparum D6
- 73 - - -
Rattus norvegicus
- 330-690 - 25-25 33.4-92
Saccharomyces cerevisiae
- 250 - - -
Spiroplasma monobiae
- - - 28 -
Streptococcus mutans
- - - - 50
Streptococcus sobrinus
- - - - 3-26.5
Tetrahymena
- 370 - - -
influenza A virus
- - 956.32 - -

Related Entries

Cross References

Resources Reference
ChEBI 4806
ChEMBL CHEMBL297453
DrugBank DB12116
FDA SRS BQM438CTEL
Human Metabolome Database HMDB0003153
Guide to Pharmacology 7002
KEGG C09731
PDB KDH
SureChEMBL SCHEMBL35258
ZINC ZINC000003870412
CONTENTS