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(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol

PubChem CID: 10885097

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Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 662.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C21H36O11
Prediction Swissadme 0.0
Inchi Key ALVMZPOEMHZVLK-HVONQYIJSA-N
Fcsp3 0.9047619047619048
Logs -4.068
Rotatable Bond Count 7.0
Logd 0.31
Compound Name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 464.226
Formal Charge 0.0
Monoisotopic Mass 464.226
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 464.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -1.1050496000000007
Inchi InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)32-18-16(25)15(24)14(23)12(31-18)7-29-19-17(26)21(28,8-22)9-30-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1
Smiles CC(=C)[C@@H]1CC[C@]([C@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cassia Carnaval (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Colchicum Macedonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Coprosma Acerosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cranfillia Vulcanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Dicliptera Riparia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dillenia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Euphorbia Caducifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Kaunia Arbuscularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Limeum Pterocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Oxandra Xylopioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Palicourea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Posoqueria Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Salix Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Sambucus Ebulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Scrophularia Smithii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Tanacetum Santolinoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Tylophora Flava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Wunderlichia Mirabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Zilla Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
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