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3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

PubChem CID: 102131643

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Topological Polar Surface Area 203.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 978.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C27H28O14
Prediction Swissadme 0.0
Inchi Key SVQBRVBLPQENOT-MFYRMPRMSA-N
Fcsp3 0.4444444444444444
Logs -4.29
Rotatable Bond Count 7.0
Logd 0.263
Compound Name 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 576.148
Formal Charge 0.0
Monoisotopic Mass 576.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 576.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.1512238878048797
Inchi InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
Smiles C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)(CO)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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