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7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

PubChem CID: 124708071

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Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 923.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C26H28O14
Prediction Swissadme 0.0
Inchi Key NTDLXWMIWOECHG-VLWSZEGQSA-N
Fcsp3 0.4230769230769231
Logs -4.167
Rotatable Bond Count 7.0
Logd 0.041
Compound Name 7-[(2R,3S,4R,5R,6S)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 564.148
Formal Charge 0.0
Monoisotopic Mass 564.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 564.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -2.449375200000002
Inchi InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m0/s1
Smiles C1[C@]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Atroxima Liberica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bergenia Crassifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Christisonia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Convallaria Majalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Orixensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Licaria Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Linum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Palafoxia Texana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Pseudocinchona Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Scutellaria Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Smilax Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Tynanthus Panurensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients
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