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Purpurenin

PubChem CID: 10508336

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Compound Synonyms purpurenin, (2S)-4-[(8R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((8R,13R)-13-((2R,5R)-5-((2R,5R)-5-((1S,6S)-1,6-dihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)-8,13-dihydroxytridecyl)-2-methyl-2H-furan-5-one, CHEMBL506418, CHEBI:171886, (2S)-4-[(8R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-uran-5-one, 206057-83-2
Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 833.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S)-4-[(8R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,6S)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
Prediction Hob 0.0
Xlogp 7.4
Molecular Formula C37H66O8
Prediction Swissadme 0.0
Inchi Key MFGFWXCTLLADHW-IBOOTRSHSA-N
Fcsp3 0.918918918918919
Logs -5.559
Rotatable Bond Count 25.0
Logd 4.606
Compound Name Purpurenin
Prediction Hob Swissadme 0.0
Exact Mass 638.476
Formal Charge 0.0
Monoisotopic Mass 638.476
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 638.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.838547400000005
Inchi InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32+,33+,34+,35+,36+/m0/s1
Smiles CCCCC[C@@H](CCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCC[C@@H](CCCCCCCC3=C[C@@H](OC3=O)C)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Annona Bullata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Annona Cherimolia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cornifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Annona Montana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Annona Rensoniana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Annona Spinescens (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Annona Squamosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Annona Stenophylla (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Bauhinia Purpurea (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Dalea Purpurea (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Dioscorea Purpurea (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Echinacea Purpurea (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Fritillaria Ebeiensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Galega Purpurea (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Garcinia Purpurea (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Gentiana Purpurea (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Hypoestes Purpurea (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ilex Purpurea (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Neonauclea Purpurea (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Oxalis Purpurea (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Rhamnus Purpurea (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Roscoea Purpurea (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Sarracenia Purpurea (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Stevia Purpurea (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Tephorisa Purpurea (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Tephrosia Purpurea (Plant) Rel Props:Reference:
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