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Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate

PubChem CID: 11622083

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Compound Synonyms DTXSID001098612, Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate, 126715-90-0, 3-O-Galloylepicatechin-(4beta->8)-epigallocatechin-3-O-gallate, Epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate, Benzoic acid, 3,4,5-trihydroxy-, (2R,2a(2)R,3R,3a(2)R,4R)-2-(3,4-dihydroxyphenyl)-3,3a(2),4,4a(2)-tetrahydro-5,5a(2),7,7a(2)-tetrahydroxy-2a(2)-(3,4,5-trihydroxyphenyl)[4,8a(2)-bi-2H-1-benzopyran]-3,3a(2)-diyl ester
Topological Polar Surface Area 375.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 65.0
Description Isolated from commercial oolong tea (Camellia sinensis variety viridis). Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate is found in tea.
Isotope Atom Count 0.0
Molecular Complexity 1610.0
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3R)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C44H34O21
Prediction Swissadme 0.0
Inchi Key FUNWNVWJOMCWIL-WZPNJOEPSA-N
Fcsp3 0.1363636363636363
Logs -4.776
Rotatable Bond Count 9.0
Logd 1.275
Synonyms 3-O-Galloylepicatechin-(4beta->8)-epigallocatechin-3-O-gallate, Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate, Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate
Compound Name Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate
Prediction Hob Swissadme 0.0
Exact Mass 898.159
Formal Charge 0.0
Monoisotopic Mass 898.159
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 898.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -7.962203153846157
Inchi InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1
Smiles C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Heterophylloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Cibarius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Carica Pennata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hylotelephium Telephium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Veratrum Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Vernonia Menthaefolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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