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    Technical details about MolPort-001-740-232, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-740-232

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: Epicatechin, 490-46-0, L-epicatechin, (-)-epicatechol, Epicatechol, L-acacatechin
    Molecular Formula
    C15H14O6
    Molecular Weight
    290.27  g/mol
    InChI Key
    PFTAWBLQPZVEMU-UKRRQHHQSA-N
    FDA UNII
    34PHS7TU43
    An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    2.1.2 InChI
    InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
    2.1.3 InChI Key
    PFTAWBLQPZVEMU-UKRRQHHQSA-N
    2.1.4 Canonical SMILES
    C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)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
    2.2 Other Identifiers
    2.2.1 UNII
    34PHS7TU43
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (+)-catechin

    2. (+)-cyanidanol

    3. (+)-cyanidanol-3

    4. (2r,3r)-2-(3,4-dihydroxyphenyl)-3,5,7-chromanetriol

    5. 2h-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2r-cis)-

    6. 3,3',4',5,7-flavanpentol

    7. Catechin

    8. Catechinic Acid

    9. Catechuic Acid

    10. Catergen

    11. Cianidanol

    12. Cyanidanol 3

    13. Cyanidanol-3

    14. Epicatechin

    15. Kb 53

    16. Kb-53

    17. Kb53

    18. Z 7300

    19. Zyma

    2.3.2 Depositor-Supplied Synonyms

    1. Epicatechin

    2. 490-46-0

    3. L-epicatechin

    4. (-)-epicatechol

    5. Epicatechol

    6. L-acacatechin

    7. (2r,3r)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol

    8. Epi-catechin

    9. Epi-catechol

    10. (-)epicatechin

    11. (2r,3r)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol

    12. L-epicatechol

    13. (-)-epi Catechin

    14. (2r,3r)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

    15. Chebi:90

    16. Epicatechol, (-)-

    17. (2r,3r)-(-)-epicatechin

    18. (-)-(2r:3r)-5,7,3',4'-tetrahydroxyflavan-3-ol

    19. 34phs7tu43

    20. Nsc81161

    21. 2h-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2r,3r)-

    22. Nsc-81161

    23. (-)-cis-epicatechin

    24. Nsc 81161

    25. 2h-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2r-cis)-

    26. Dsstox_cid_25133

    27. Dsstox_rid_80694

    28. Dsstox_gsid_45133

    29. (2r,3r)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol

    30. Epicatechin-(-)

    31. Cas-490-46-0

    32. Smr000156230

    33. Ccris 7097

    34. Einecs 207-710-1

    35. Unii-34phs7tu43

    36. Acacatechin

    37. Colatein

    38. Alpha-catechin

    39. Kakaol

    40. Teacatechin I

    41. .alpha. Catechin

    42. Ncgc00015215-02

    43. 28e

    44. 7295-85-4

    45. L(-)-epicatechin

    46. Prestwick_203

    47. 2,3-cis-epicatechin

    48. L-epicatechin ,(s)

    49. Spectrum_000159

    50. Specplus_000267

    51. 2-(3,4-dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene

    52. Spectrum2_000675

    53. Spectrum3_000243

    54. Spectrum4_000949

    55. Spectrum5_000929

    56. Lopac-c-1251

    57. Oprea1_209947

    58. Schembl19412

    59. Bspbio_001626

    60. Kbiogr_001538

    61. Kbioss_000639

    62. Spectrum210206

    63. Cid_72276

    64. Mls001304012

    65. Mls001304152

    66. Divk1c_006363

    67. Spbio_000769

    68. Chembl583912

    69. L-epicatechin [who-dd]

    70. Dtxsid4045133

    71. Acon1_001106

    72. Bcbcmap01_000224

    73. Bdbm23417

    74. Kbio1_001307

    75. Kbio2_000639

    76. Kbio2_003207

    77. Kbio2_005775

    78. Kbio3_001126

    79. Hms1923m05

    80. Kuc104404n

    81. Zinc119988

    82. (-)-epicatechin [usp-rs]

    83. Hy-n0001

    84. Tox21_110101

    85. 3,3',4',5,7-pentahydroxyflavane

    86. Ccg-38571

    87. Lmpk12020003

    88. Mfcd00075648

    89. S4723

    90. (-)-epicatechin, Analytical Standard

    91. Akos015895981

    92. Tox21_110101_1

    93. (-)-epicatechin, >=90% (hplc)

    94. Cs-3760

    95. Db12039

    96. Ds-3358

    97. Ksc-10-144

    98. Sdccgmls-0066927.p001

    99. 2h-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2r,3r)-

    100. Smp1_000115

    101. Ncgc00015215-01

    102. Ncgc00016415-01

    103. Ncgc00016415-02

    104. Ncgc00016415-03

    105. Ncgc00016415-04

    106. Ncgc00017331-08

    107. Ac-14586

    108. Bp-30203

    109. Cas-154-23-4

    110. Cas-7295-85-4

    111. B4964

    112. E1226

    113. (-)-cis-3,3',4',5,7-pentahydroxyflavane

    114. (-)-epicatechin 1000 Microg/ml In Acetone

    115. A12043

    116. C09727

    117. O10053

    118. (-)-epicatechin 1000 Microg/ml In Acetonitrile

    119. 490e460

    120. A871843

    121. (-)-epicatechin, >=98% (hplc), From Green Tea

    122. Q-200001

    123. Cf3ba0c2-de1b-44ab-a4d3-800f017221ba

    124. Epicatechin, Primary Pharmaceutical Reference Standard

    125. Q23050136

    126. (-)-epicatechin (constituent Of Maritime Pine) [dsc]

    127. (-)-epicatechin (constituent Of Grape Seeds Oligomeric Proanthocyanidins) [dsc]

    128. (-)-epicatechin(eg) (constituent Of Powdered Decaffeinated Green Tea Extract) [dsc]

    129. 2-(3,4-dihydroxyphenyl)-2,3,4-trihydro-3,5,7-trihydroxychromene;l-epicatechin

    130. (-)-cis-3,3',4',5,7-pentahydroxyflavane, (2r,3r)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1(2h)-benzopyran-3,5,7-triol

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 290.27 g/mol
    Molecular Formula C15H14O6
    XLogP30.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass290.07903816 g/mol
    Monoisotopic Mass290.07903816 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity364
    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 Metabolism/Metabolites

    Epicatechin has known human metabolites that include 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone and Phloroglucinol.

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

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