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(3,4-Dihydroxyphenyl)[2,4,6-trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]phenyl]methanone

PubChem CID: 101352486

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Compound Synonyms DTXSID601106295, (3,4-Dihydroxyphenyl)[2,4,6-trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]phenyl]methanone, 92631-86-2
Topological Polar Surface Area 409.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1570.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3R,4S,5S,6S)-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C40H32O23
Prediction Swissadme 0.0
Inchi Key KBVKYXGJABWIOL-AITSTBGFSA-N
Fcsp3 0.15
Logs -2.874
Rotatable Bond Count 13.0
Logd 1.005
Compound Name (3,4-Dihydroxyphenyl)[2,4,6-trihydroxy-3-[2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]phenyl]methanone
Prediction Hob Swissadme 0.0
Exact Mass 880.133
Formal Charge 0.0
Monoisotopic Mass 880.133
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 880.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.388453552380956
Inchi InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t26-,33-,35+,36+,37+/m1/s1
Smiles C1=CC(=C(C=C1C(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients
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