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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 76324667

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Compound Synonyms CHEMBL3099572
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1980.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.6
Molecular Formula C53H90O23
Prediction Swissadme 0.0
Inchi Key SDPJKRBUXSIVOP-FMNOVIRCSA-N
Fcsp3 0.9622641509433962
Logs -2.522
Rotatable Bond Count 15.0
Logd 1.574
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1094.59
Formal Charge 0.0
Monoisotopic Mass 1094.59
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1095.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.237536000000005
Inchi InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-54)71-46/h10,23-48,54-68H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
Nring 8.0
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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