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3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

PubChem CID: 10865825

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Topological Polar Surface Area 363.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp -3.6
Molecular Formula C38H48O23
Prediction Swissadme 0.0
Inchi Key BMLXJHRQBRRIJE-IWZLKQDZSA-N
Fcsp3 0.6052631578947368
Logs -3.457
Rotatable Bond Count 10.0
Logd -0.456
Compound Name 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 872.259
Formal Charge 0.0
Monoisotopic Mass 872.259
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 872.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -2.18342816065574
Inchi InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3/t11-,12-,17+,19+,21-,22-,23-,24-,26+,27-,28+,29+,30+,32+,34+,35-,36+,37-,38-/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)O)C5=CC=C(C=C5)O)CO[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

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