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(1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 163041873

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Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1390.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name (1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
Nih Violation True
Prediction Hob 0.0
Xlogp 0.7
Is Pains False
Molecular Formula C39H62O15
Prediction Swissadme 0.0
Inchi Key JGRMTYSKXOUKDG-BZORYILUSA-N
Fcsp3 0.9743589743589745
Rotatable Bond Count 6.0
Compound Name (1S,2R,4R,5'R,6R,7S,8S,9S,12R,13S,15S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 770.409
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 770.409
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 770.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Esol -4.645742000000004
Inchi InChI=1S/C39H62O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-26,28-36,40-42,44-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1
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 Isatis Costata (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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