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Epigallocatechin 3-O-(3,5-di-O-methylgallate)

PubChem CID: 9913276

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Compound Synonyms Epigallocatechin 3-O-(3,5-di-O-methylgallate), [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate, ((2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl) 4-hydroxy-3,5-dimethoxybenzoate, CHEBI:191928, LMPK12020122, Epigallocatechin 3-O-(3,5-di-O-methylgallic acid), 173484-92-9
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 696.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
Prediction Hob 0.0
Xlogp 2.9
Molecular Formula C24H22O11
Prediction Swissadme 0.0
Inchi Key QAXISZJBSORHRN-NFBKMPQASA-N
Fcsp3 0.2083333333333333
Logs -3.794
Rotatable Bond Count 6.0
Logd 1.455
Compound Name Epigallocatechin 3-O-(3,5-di-O-methylgallate)
Prediction Hob Swissadme 0.0
Exact Mass 486.116
Formal Charge 0.0
Monoisotopic Mass 486.116
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 486.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -4.65483122857143
Inchi InChI=1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)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

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