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(1R,2S,4R,5'R,6R,7S,8R,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

PubChem CID: 162896352

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Topological Polar Surface Area 431.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 83.0
Isotope Atom Count 0.0
Molecular Complexity 2220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 36.0
Iupac Name (1R,2S,4R,5'R,6R,7S,8R,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Prediction Hob 0.0
Xlogp -4.5
Molecular Formula C55H88O28
Prediction Swissadme 0.0
Inchi Key JEZPXYCBSCDKHB-XEBGTMODSA-N
Fcsp3 0.9818181818181818
Logs -2.433
Rotatable Bond Count 13.0
Logd 0.239
Compound Name (1R,2S,4R,5'R,6R,7S,8R,9S,12R,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Prediction Hob Swissadme 0.0
Exact Mass 1196.55
Formal Charge 0.0
Monoisotopic Mass 1196.55
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1197.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Esol -3.5512422000000075
Inchi InChI=1S/C55H88O28/c1-19-7-8-55(74-16-19)20(2)34-28(83-55)10-24-22-6-5-21-9-27(25(59)12-53(21,3)23(22)11-33(61)54(24,34)4)75-50-44(71)40(67)45(31(15-58)78-50)80-52-47(82-51-43(70)39(66)36(63)29(13-56)76-51)46(38(65)30(14-57)77-52)81-49-42(69)37(64)32(18-73-49)79-48-41(68)35(62)26(60)17-72-48/h19-32,34-52,56-60,62-71H,5-18H2,1-4H3/t19-,20+,21+,22-,23-,24+,25-,26+,27-,28-,29-,30-,31-,32-,34+,35-,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]2[C@@H]([C@@H]([C@H](CO2)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Nring 11.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alisma Plantago (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ambrosia Cumanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Amomum Zambesiacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Angostura Granulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Buckiella Undulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cassia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dioscorea Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Echinops Bannaticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Euonymus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Lamprocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ferula Transiliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Fraxinus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Genista Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Gypsophila Patrini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Helichrysum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Licaria Mahuba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Psoralea Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Rhododendron Ponticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Schefflera Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Senecio Roseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Veronica Hederifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Viguiera Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Yucca Gloriosa (Plant) Rel Props:Source_db:cmaup_ingredients
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