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Epigallocatechin 3-O-(3-O-methyl)gallate

PubChem CID: 9804842

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Compound Synonyms 83104-87-4, (-)-EGCG-3''-O-Me, Epigallocatechin 3-O-(3-O-methyl)gallate, (-)-Epigallocatechin-3-(3''-O-methyl) gallate, Egcg3''me, O97U9TPY8V, Epigallocatechin 3-O-(3-O-methylgallate), CHEMBL562716, (-)-Epigallocatechin 3-O-(3-O-methylgallate), (-)-Epigallocatechin-3-O-(3'-O-methyl)-gallate, [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate, (-)-Epigallocatechin 3-(3-methyl-gallate), Benzoic acid, 3,4-dihydroxy-5-methoxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, Benzoic acid, 3,4-dihydroxy-5-methoxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-, UNII-O97U9TPY8V, Epigallocatechin 3-O-(3-O-Methyl)-Gallate, SCHEMBL14143057, CHEBI:169839, DTXSID501273994, HY-N2228, BDBM50296234, LMPK12020121, MSK157339, AKOS040760379, Epigallocatechin 3-(3-methyl-gallate), FE74491, FS-7488, 3-O-(3-O-Methylgalloyl)epigallocatechin, DA-68944, Epigallocatechin 3-(3-O-methyl-gallate), CS-0019551, (-)-epigallocatechin-3-(3''''-O-methyl)gallate, Q27285508, (-)-Epigallocatechin-3-(3''-O-methyl) gallateEgcg3''me, (-)-Epigallocatechin-3-(3''-O-methyl) gallate, (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate, (2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4-dihydroxy-5-methoxybenzoate
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 34.0
Description Isolated from green tea (Thea sinensis) and oolong tea (Camellia sinensis). Epigallocatechin 3-(3-methylgallate) is found in tea.
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P50281, P09237, P08253
Iupac Name [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
Prediction Hob 0.0
Class Flavonoids
Target Id NPT4015, NPT4016, NPT568
Xlogp 2.6
Superclass Phenylpropanoids and polyketides
Subclass Flavans
Molecular Formula C23H20O11
Prediction Swissadme 0.0
Inchi Key WVRDOLPMKOCJRJ-DENIHFKCSA-N
Fcsp3 0.1739130434782608
Logs -3.951
Rotatable Bond Count 5.0
Logd 1.053
Synonyms (-)-Epigallocatechin 3-(3-methyl-gallate), 3-O-(3-O-Methylgalloyl)epigallocatechin, Epigallocatechin 3-(3-methyl-gallate), Epigallocatechin 3-(3-methylgallate), Epigallocatechin 3-(3-O-methyl-gallate), Epigallocatechin 3-O-(3-O-methylgallate), (-)-Epigallocatechin 3-(3-methyl-gallic acid), Epigallocatechin-3-O-(3''-O-methyl)-gallate, Epigallocatechin 3-O-(3-O-methylgallic acid), EGCG3''me, Epigallocatechin 3-(3-methylgallic acid)
Compound Name Epigallocatechin 3-O-(3-O-methyl)gallate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 472.101
Formal Charge 0.0
Monoisotopic Mass 472.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 472.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -4.443457105882354
Inchi InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
Smiles COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Catechin gallates

  • 1. Outgoing r'ship FOUND_IN to/from Adina Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Castanea Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cotula Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hymenoxys Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Limonium Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Mimusops Caffra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Nerine Bowdenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Solidago Serotina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sorbaria Sorbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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