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(E)-Resveratrol 3-(6''-Galloyl)-O-Beta-D-Glucopyranoside

PubChem CID: 11330189

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Compound Synonyms (E)-Resveratrol 3-(6''-galloyl)-O-beta-D-glucopyranoside, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-((E)-2-(4-hydroxyphenyl)ethenyl)phenoxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, RGGP CPD, CHEMBL480304
Topological Polar Surface Area 207.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 805.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Xlogp 1.9
Molecular Formula C27H26O12
Prediction Swissadme 0.0
Inchi Key YGKDMUYXJBMRBO-XMPPFBFMSA-N
Fcsp3 0.2222222222222222
Logs -2.967
Rotatable Bond Count 8.0
Logd 1.663
Compound Name (E)-Resveratrol 3-(6''-Galloyl)-O-Beta-D-Glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 542.142
Formal Charge 0.0
Monoisotopic Mass 542.142
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 542.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.239195061538464
Inchi InChI=1S/C27H26O12/c28-16-5-3-13(4-6-16)1-2-14-7-17(29)11-18(8-14)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1
Smiles C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Heterophylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Seravschanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aconitum Tasiromontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Adansonia Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Aphyllocladus Denticulatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aster Sedifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Astragalus Cibarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Bassia Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Carica Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dendriopoterium Menendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Enceliopsis Argophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Flacourtia Jangomas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Hylotelephium Telephium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Justicia Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lavandula Vera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Miliusa Velutina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Neobalanocarpus Heimii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Onobrychis Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Psychotria Stachyoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Senecio Subdentatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Veratrum Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Vernonia Menthaefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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