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(3S)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one

PubChem CID: 162898061

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Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 738.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Xlogp 1.0
Molecular Formula C24H28O12
Prediction Swissadme 0.0
Inchi Key OOJDRJGYSVVAML-QETVYBRXSA-N
Fcsp3 0.4583333333333333
Logs -3.263
Rotatable Bond Count 7.0
Logd 0.878
Compound Name (3S)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 508.158
Formal Charge 0.0
Monoisotopic Mass 508.158
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 508.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -3.419817866666668
Inchi InChI=1S/C24H28O12/c1-31-14-5-4-11(22(32-2)23(14)33-3)12-9-34-15-7-10(6-13(26)17(15)18(12)27)35-24-21(30)20(29)19(28)16(8-25)36-24/h4-7,12,16,19-21,24-26,28-30H,8-9H2,1-3H3/t12-,16-,19-,20+,21-,24-/m1/s1
Smiles COC1=C(C(=C(C=C1)[C@H]2COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Pseudopectinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Australiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Allagopappus Viscosissimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Pycnanthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Atuna Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Berberis Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Berlinia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Bonamia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Rugulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cymodocea Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Diplacus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dunalia Solanacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Fumaria Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Hydrangea Serrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Lepidosperma Ustulatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Peltogyne Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Pterodon Emarginatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pulsatilla Campanella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Ranunculus Peltatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Rosulabryum Capillare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Swertia Decussata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients
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