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    Green Tea Extract

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    2D Structure
    Also known as: Egcg, 989-51-5, Epigallocatechin gallate, Epigallocatechin 3-gallate, Tea catechin, Epigallocatechin-3-gallate
    Molecular Formula
    C22H18O11
    Molecular Weight
    458.4  g/mol
    InChI Key
    WMBWREPUVVBILR-WIYYLYMNSA-N
    FDA UNII
    BQM438CTEL
    Epigallocatechin Gallate is a phenolic antioxidant found in a number of plants such as green and black tea. It inhibits cellular oxidation and prevents free radical damage to cells. It is under study as a potential cancer chemopreventive agent. (NCI)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    2.1.2 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
    2.1.3 InChI Key
    WMBWREPUVVBILR-WIYYLYMNSA-N
    2.1.4 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
    2.1.5 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
    2.2 Other Identifiers
    2.2.1 UNII
    BQM438CTEL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Egcg Cpd

    2. Epigallo-catechin Gallate

    3. Epigallocatechin Gallate

    4. Epigallocatechin-3-gallate

    5. Epigallocatechin-3-o-gallate

    2.3.2 Depositor-Supplied Synonyms

    1. Egcg

    2. 989-51-5

    3. Epigallocatechin Gallate

    4. Epigallocatechin 3-gallate

    5. Tea Catechin

    6. Epigallocatechin-3-gallate

    7. (-)-epigallocatechin-3-o-gallate

    8. Teavigo

    9. Epigallocatechin-3-monogallate

    10. (-)-epigallocatechin 3-gallate

    11. (-)-epigallocatechol Gallate

    12. Catechin Deriv.

    13. Pf-egcg 90

    14. Green Tea Extract

    15. (2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate

    16. Nvp-xaa 723

    17. Bqm438ctel

    18. (2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl 3,4,5-trihydroxybenzoate

    19. [(2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate

    20. Chebi:4806

    21. Chembl297453

    22. [(2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

    23. Dsstox_cid_567

    24. Dsstox_rid_78830

    25. Dsstox_gsid_29889

    26. (2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

    27. Benzoic Acid, 3,4,5-trihydroxy-, (2r,3r)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3-yl Ester

    28. Cas-989-51-5

    29. Smr000449288

    30. Ccris 3729

    31. Sr-01000759328

    32. Unii-bqm438ctel

    33. L-epigallocatechin Gallate

    34. Epigallocate

    35. Epigalocatechin Gallate

    36. (-)-egcg

    37. Epigallocic Acid

    38. Teatannin Ii

    39. 2kdh

    40. 3oob

    41. 4awm

    42. (-)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2h)-benzopyran-3,5,7-triol 3-gallate

    43. (-)-epigallocatechin 3-o-gallate

    44. Kdh

    45. Epigallocatechol, 3-gallate, (-)-

    46. (-)-epigallocatechin Gallate (egcg)

    47. Epigallocatcchin Gallate

    48. Epigallocatechin-gallate

    49. Epigallocatechol Gallate

    50. Spectrum_000316

    51. Specplus_000277

    52. Spectrum2_000168

    53. Spectrum3_000244

    54. Spectrum4_001541

    55. Spectrum5_000102

    56. Galloyl-l-epigallocatechol

    57. Egcg [who-dd]

    58. Egcg [mi]

    59. 3-o-galloylepigallocatechin

    60. (-)-epigallocatechin Gallat

    61. (-)-epigallocatehin Gallate

    62. Schembl35258

    63. Bspbio_001628

    64. Epigallocatechin-gallate-(-)

    65. Kbiogr_002002

    66. Kbioss_000796

    67. Spectrum210239

    68. Cid_65064

    69. Mls000758300

    70. Mls001424000

    71. Divk1c_006373

    72. Spbio_000035

    73. Epigallocatechin Monogallate, B

    74. Gtpl7002

    75. Megxp0_001166

    76. Dtxsid1029889

    77. Acon1_001054

    78. Kbio1_001317

    79. Kbio2_000796

    80. Kbio2_003364

    81. Kbio2_005932

    82. Kbio3_001128

    83. (-)-cis-3,3',4',5,5',7-hexahydroxy-flavane-3-gallate

    84. Hms2051k21

    85. Hms3649e08

    86. 3-o-galloyl-(-)-epigallocatechin

    87. Zinc3870412

    88. Epigallocatechin 3-o-gallate

    89. Tox21_201468

    90. Tox21_303457

    91. Bdbm50070942

    92. Ccg-38378

    93. Fr-109

    94. Lmpk12030005

    95. S2250

    96. Akos015918182

    97. Cs-1258

    98. Db12116

    99. Ds-9030

    100. Epigallocatechin Gallate [inci]

    101. Nc00078

    102. Sdccgmls-0066550.p001

    103. (-)-epigallocatechin Gallate, >=95%

    104. (-)-epigallocatechin-3-gallate; Egcg

    105. Ncgc00164319-01

    106. Ncgc00164319-02

    107. Ncgc00164319-03

    108. Ncgc00164319-04

    109. Ncgc00164319-06

    110. Ncgc00257243-01

    111. Ncgc00259019-01

    112. (-)-epigallocatechin Gallate (85% (-)-epigallocatechin Gallate, 10% (-)-epigallocatechin, 5% (-)- Epicatechin Gallate)

    113. Ac-34075

    114. Bp-30205

    115. Hy-13653

    116. E0694

    117. N1874

    118. Sw197458-3

    119. C09731

    120. M01719

    121. (-)-epigallocatechin Gallate, >=97.0% (hplc)

    122. (-)-epigallocatechin Gallate, Analytical Standard

    123. 989e515

    124. A845931

    125. Gallic Acid, 3-ester With Epigallocatechol, (-)-

    126. Q393339

    127. Sr-01000946601

    128. (-)-epigallocatechin-3-o-gallate [usp-rs]

    129. Q-100914

    130. Sr-01000759328-5

    131. Sr-01000759328-6

    132. Sr-01000946601-1

    133. Epigallocatechin-3-gallate 1000 Microg/ml In Acetonitrile

    134. (-)-epigallocatechin Gallate, >=80% (hplc), From Green Tea

    135. Epigallocatechin Gallate, Primary Pharmaceutical Reference Standard

    136. (-)-epigallocatechin-3-o-gallate, United States Pharmacopeia (usp) Reference Standard

    137. (2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate

    138. [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate

    139. Epigallocatechin Gallate, Pharmaceutical Secondary Standard; Certified Reference Material

    140. (-)-cis-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2h)-benzopyran-3-yl Gallate

    141. (-)-epigallocatechin Gallate (85% (-)-epigallocatechin Gallate, 10% (-)-epigallocatechin, 5% (-)-epicatechin Gallate)

    142. (-)-epigallocatechin-3-o-gallate (egcg) (constituent Of Powdered Decaffeinated Green Tea Extract) [dsc]

    143. (2r,3r)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl-3,4,5-trihydroxybenzoate

    144. 3,4,5-trihydroxybenzoic Acid (2r,3r)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3-yl Ester

    145. 3,4-dihydro-5,7-dihydroxy-2r-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3r-yl-3,4,5-trihydroxybenzoate

    146. Benzoic Acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3-yl Ester, (2r-cis)-

    147. Benzoic Acid, 3,4,5-trihydroxy-,(2r,3r)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2h-1-benzopyran-3-yl Ester

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 458.4 g/mol
    Molecular Formula C22H18O11
    XLogP31.2
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count4
    Exact Mass458.08491139 g/mol
    Monoisotopic Mass458.08491139 g/mol
    Topological Polar Surface Area197 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity667
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

    Neuroprotective Agents

    Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids. (See all compounds classified as Neuroprotective Agents.)

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

    Antimutagenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved. (See all compounds classified as Antimutagenic Agents.)

    4.2 Metabolism/Metabolites

    (-)-Epigallocatechin gallate has known human metabolites that include (-)-Epigallocatechin gallate, 3p-hydroxy-glucuronide and (-)-Epigallocatechin gallate, 4p-hydroxy-glucuronide.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560