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Spionoside B

PubChem CID: 46881259

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Compound Synonyms Spionoside B, CHEMBL1088198
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 639.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
Prediction Hob 0.0
Xlogp -2.2
Molecular Formula C19H30O9
Prediction Swissadme 0.0
Inchi Key AQDQRSAVDNFBEA-YPVHWGLSSA-N
Fcsp3 0.8421052631578947
Logs -2.331
Rotatable Bond Count 5.0
Logd -0.733
Compound Name Spionoside B
Prediction Hob Swissadme 0.0
Exact Mass 402.189
Formal Charge 0.0
Monoisotopic Mass 402.189
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 402.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -0.6317280000000001
Inchi InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1
Smiles C[C@@H](/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Argania Spinosa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Atraphaxis Spinosa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Bursaria Spinosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Capparis Aphylla (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Capparis Cartilaginea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Capparis Corundas (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Capparis Decidua (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Capparis Deciduas (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Capparis Divaricata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Capparis Grandis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Capparis Masaikai (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Capparis Moonii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Capparis Olacifolia (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Capparis Rheedii (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Capparis Rotundifolia (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Capparis Roxburghii (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Capparis Sepiaria (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Capparis Zeylanica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Catunaregam Spinosa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Catunaregum Spinosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Centaurea Spinosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Cotunaregam Spinosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Dalbergia Spinosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Dbergia Spinosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Emex Spinosa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Gymnosporia Spinosa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Lasia Spinosa (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Lawsonia Spinosa (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Licuala Spinosa (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Lonicera Spinosa (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Meyna Spinosa (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Randia Spinosa (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Salvia Spinosa (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Sida Spinosa (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Tarenaya Spinosa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Tephrosia Spinosa (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Vangueria Spinosa (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Xeromphis Spinosa (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Zilla Spinosa (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:
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