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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 76326994

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Compound Synonyms CHEMBL2272140
Prediction Swissadme 0.0
Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Inchi Key OXVYRBXTKPWUPC-ONAHVQKTSA-N
Fcsp3 0.9433962264150944
Rotatable Bond Count 12.0
Heavy Atom Count 75.0
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1074.56
Formal Charge 0.0
Monoisotopic Mass 1074.56
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1075.2
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.325643800000006
Inchi InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)27(20-55)70-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-43-38(64)32(58)25(57)22-68-43)41(35(61)28(21-56)71-46)73-44-39(65)36(62)33(59)26(19-54)69-44/h8,24-46,54-66H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
Xlogp 1.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C53H86O22

  • 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 Spinosa (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Catunaregam Rugulosa (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Catunaregam Tomentosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Catunaregum Spinosa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Centaurea Spinosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cotunaregam Spinosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Dalbergia Spinosa (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Dbergia Spinosa (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Emex Spinosa (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Gymnosporia Spinosa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Lasia Spinosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Lawsonia Spinosa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Licuala Spinosa (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Lonicera Spinosa (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Meyna Spinosa (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Randia Spinosa (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Spinosa (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Sida Spinosa (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Tarenaya Spinosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Tephrosia Spinosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vangueria Spinosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Xeromphis Spinosa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Zilla Spinosa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:
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