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Solanigroside D

PubChem CID: 16083121

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Compound Synonyms SOLANIGROSIDE D, CHEMBL506199, 905914-28-5
Prediction Swissadme 0.0
Topological Polar Surface Area 411.0
Hydrogen Bond Donor Count 14.0
Inchi Key JEHDEIWQIITMKD-AWIKYMJCSA-N
Fcsp3 0.9818181818181818
Rotatable Bond Count 12.0
Heavy Atom Count 82.0
Compound Name Solanigroside D
Prediction Hob Swissadme 0.0
Exact Mass 1180.55
Formal Charge 0.0
Monoisotopic Mass 1180.55
Isotope Atom Count 0.0
Molecular Complexity 2200.0
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1181.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 36.0
Iupac Name (1R,2S,3'R,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5'-hydroxy-16-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
Total Atom Stereocenter Count 36.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.721348400000006
Inchi InChI=1S/C55H88O27/c1-19-12-32(60)55(82-47(19)70)20(2)33-29(81-55)14-26-24-7-6-22-13-23(8-10-53(22,4)25(24)9-11-54(26,33)5)74-51-45(79-50-41(68)38(65)34(61)21(3)73-50)42(69)43(31(16-57)76-51)77-52-46(80-49-40(67)36(63)28(59)18-72-49)44(37(64)30(15-56)75-52)78-48-39(66)35(62)27(58)17-71-48/h19-46,48-52,56-69H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1
Smiles C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[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)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1=O)O
Xlogp -2.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C55H88O27

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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