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Oxytroflavoside A

PubChem CID: 60200065

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Compound Synonyms Oxytroflavoside A, (3S)-5-(((2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid, (3S)-5-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid, CHEMBL2071417, AKOS040735899
Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S)-5-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C34H40O19
Prediction Swissadme 0.0
Inchi Key YZKBUFGSRKWUHK-PEKSDXLZSA-N
Fcsp3 0.5
Logs -3.566
Rotatable Bond Count 13.0
Logd 2.841
Compound Name Oxytroflavoside A
Prediction Hob Swissadme 0.0
Exact Mass 752.216
Formal Charge 0.0
Monoisotopic Mass 752.216
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 752.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -2.8576812264150986
Inchi InChI=1S/C34H40O19/c1-13-23(40)26(43)28(45)32(49-13)53-31-27(44)24(41)19(12-48-21(39)11-34(2,46)10-20(37)38)51-33(31)52-30-25(42)22-17(36)8-16(47-3)9-18(22)50-29(30)14-4-6-15(35)7-5-14/h4-9,13,19,23-24,26-28,31-33,35-36,40-41,43-46H,10-12H2,1-3H3,(H,37,38)/t13-,19+,23-,24-,26+,27-,28+,31+,32-,33-,34-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O)O)O
Nring 3.0
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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