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Oxytroflavoside E

PubChem CID: 60200222

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Compound Synonyms Oxytroflavoside E, (3S)-3-hydroxy-3-methyl-5-oxo-5-(((2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-7-methoxy-4-oxo-2-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-3-yl)oxyoxan-2-yl)methoxy)pentanoic acid, (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid, CHEMBL2071421, AKOS040735898
Topological Polar Surface Area 318.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1350.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
Prediction Hob 0.0
Xlogp -1.7
Molecular Formula C34H40O20
Prediction Swissadme 0.0
Inchi Key YYHLAMZVDLNYIY-ZNNIGJCWSA-N
Fcsp3 0.5
Logs -3.114
Rotatable Bond Count 14.0
Logd -0.398
Compound Name Oxytroflavoside E
Prediction Hob Swissadme 0.0
Exact Mass 768.211
Formal Charge 0.0
Monoisotopic Mass 768.211
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 768.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -2.439438059259264
Inchi InChI=1S/C34H40O20/c1-34(47,9-20(37)38)10-21(39)49-12-19-24(41)27(44)29(46)33(53-19)54-31-25(42)22-16(36)7-15(48-2)8-17(22)51-30(31)13-3-5-14(6-4-13)50-32-28(45)26(43)23(40)18(11-35)52-32/h3-8,18-19,23-24,26-29,32-33,35-36,40-41,43-47H,9-12H2,1-2H3,(H,37,38)/t18-,19-,23-,24+,26+,27+,28-,29-,32-,33+,34+/m1/s1
Smiles C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Abies Pinsapo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Diplopterygium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Euphrasia Genargentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Ixeris Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Lysimachia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Maytenus Chuchuhuasha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pterolobium Hexapetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Remirea Maritima (Plant) Rel Props:Source_db:npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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