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(2S,3R,4S,5S,6R)-2-{5-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 11968990

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Compound Synonyms Piceatannol 3'-O-glucoside, 94356-26-0, Piceatannol 3/'-O-glucoside, b-D-Glucopyranoside,5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl, (2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(5-((E)-3,5-dihydroxystyryl)-2-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(5-((1E)-2-(3,5-Dihydroxyphenyl)ethenyl)-2-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{5-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol, Piceatannol3'-O-glucoside, CHEMBL109802, HY-N2237R, HY-N2237, AKOS032949074, MP74551, Piceatannol 3'-O-glucoside (Standard), DA-76868, MS-26959, CS-0019560, 112-318-8
Topological Polar Surface Area 160.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 534.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C20H22O9
Prediction Swissadme 0.0
Inchi Key UMGCIIXWEFTPOC-CUYWLFDKSA-N
Fcsp3 0.3
Logs -1.79
Rotatable Bond Count 5.0
Logd 0.647
Compound Name (2S,3R,4S,5S,6R)-2-{5-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 406.126
Formal Charge 0.0
Monoisotopic Mass 406.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 406.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -2.795706296551724
Inchi InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Smiles C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

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