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(3S,5S)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

PubChem CID: 60201376

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Compound Synonyms CHEMBL2313418, BDBM50423985
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 888.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P18031
Iupac Name (3S,5S)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
Prediction Hob 0.0
Target Id NPT178
Xlogp 7.4
Molecular Formula C30H48O4
Prediction Swissadme 0.0
Inchi Key UVWSKJGMKBMOEV-OVFYZRPFSA-N
Fcsp3 0.9
Logs -5.273
Rotatable Bond Count 2.0
Logd 5.123
Compound Name (3S,5S)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.313402000000002
Inchi InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20-,21+,22+,23-,24+,27+,28-,29-,30+/m1/s1
Smiles CC(=C[C@@H]1C[C@@](C(=O)O1)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Andrographis Alata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Azolla Pinnata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Pinnata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Canscora Alata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Cassia Alata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Chrysanthemum Myconis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Crotalaria Alata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Dahlia Coccinea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pinnata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Dbergia Pinnata (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Dioscorea Alata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Eucalyptus Alata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Garuga Pinnata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Gynostemma Longipes (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Gynostemma Yixingense (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Hardwickia Pinnata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Kalanchoe Pinnata (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Kigelia Pinnata (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Leea Alata (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Munronia Pinnata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Murraya Alata (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Naregamia Alata (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Naringi Alata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Onoseris Alata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Paullinia Pinnata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Pongamia Pinnata (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Pterygota Alata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Quamoclit Pinnata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Sapondius Pinnata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Schkuhria Pinnata (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Spondias Pinnata (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Swertia Alata (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Synotis Alatu (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Terminalia Alata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Thunbergia Alata (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
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