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3beta, 24,28-Trihydroxylupane

PubChem CID: 10766328

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Compound Synonyms 3beta, 24,28-trihydroxylupane, CHEMBL524136, DTXSID901337974, BDBM50250332, 43124-89-6
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 808.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id O70536
Iupac Name (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Prediction Hob 1.0
Xlogp 7.6
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key PHMKDBZGQWXPAZ-NVHRJAPLSA-N
Fcsp3 0.9333333333333332
Logs -4.52
Rotatable Bond Count 3.0
Logd 4.348
Compound Name 3beta, 24,28-Trihydroxylupane
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -7.280407400000001
Inchi InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30+/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Cephalotaxus Sinensis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Chaenomeles Speciosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ilex Aquifolium (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ilex Brevicuspis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ilex Cornuta (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ilex Denticulata (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ilex Dumosa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Ilex Excelsa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Ilex Hainanensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Ilex Latifolia (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Ilex Lepta (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ilex Paraguariensis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ilex Pedunculosa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Ilex Pubescens (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Ilex Purpurea (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Ilex Taubertiana (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Ilex Wightiana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Incarvillea Sinensis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Miscanthus Sinensis (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Neottia Sinensis (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Nyssa Sinensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Quercus Ilex (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Scopolia Sinensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Selaginella Sinensis (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Spiranthes Sinensis (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
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