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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate

PubChem CID: 101918997

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Topological Polar Surface Area 265.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Molecular Formula C31H37O18+
Prediction Swissadme 0.0
Inchi Key CXOWDWWWNNFRII-IOUFFHECSA-O
Fcsp3 0.4838709677419355
Logs -2.891
Rotatable Bond Count 11.0
Logd 0.256
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 697.198
Formal Charge 1.0
Monoisotopic Mass 697.198
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 697.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.608170453061226
Inchi InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
Smiles CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients
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