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(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(1R,2S,4R,6R,7R,8S,9R,12S,13R,14S,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 163029341

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Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(1R,2S,4R,6R,7R,8S,9R,12S,13R,14S,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C44H68O17
Prediction Swissadme 0.0
Inchi Key LBBBWHJWPKKHAK-KPRGTJEXSA-N
Fcsp3 0.9090909090909092
Logs -3.151
Rotatable Bond Count 7.0
Logd 1.95
Compound Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[(1R,2S,4R,6R,7R,8S,9R,12S,13R,14S,16R)-14-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 868.446
Formal Charge 0.0
Monoisotopic Mass 868.446
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 869.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -4.677668200000005
Inchi InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(13-29(47)43(21,5)24(23)9-10-42(25,30)4)57-41-38(32(49)26(46)17-54-41)60-40-36(53)37(31(48)20(3)56-40)59-39-35(52)34(51)33(50)28(15-45)58-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43+,44-/m1/s1
Smiles C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@]2(CC[C@H]4[C@@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@@H]6[C@H]([C@@H]([C@H](CO6)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C)C)O[C@]19CCC(=C)CO9
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adina Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Huachucensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Angiopteris Caudatiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Anomospermum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Baptisia Lecontii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Centaurea Aemulans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Clarkia Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dahlstedtia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Daphne Papyracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Erinus Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Fritillaria Taipaiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Geranium Macrorrhizum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Guettarda Eximia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Gypothamnium Pinifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Hypolaena Fastigiata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Maclura Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Mimosa Invisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Pedicularis Densispica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Penianthus Zenkeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Randia Longispina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Ruscus Aculeatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Senecio Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Solanum Chacoense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Sophora Secundiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
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