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[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

PubChem CID: 163032290

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Topological Polar Surface Area 213.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 861.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Nih Violation False
Prediction Hob 0.0
Xlogp 0.9
Is Pains True
Molecular Formula C23H22O13
Prediction Swissadme 0.0
Inchi Key OCVFBAUXTBKWGG-JJQVTLSRSA-N
Fcsp3 0.3043478260869565
Rotatable Bond Count 6.0
Compound Name [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 506.106
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 506.106
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 506.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.1394680888888904
Inchi InChI=1S/C23H22O13/c1-8(25)33-21-17(30)15(7-24)35-23(19(21)32)36-22-18(31)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,21,23-24,26-30,32H,7H2,1H3/t15-,17+,19-,21+,23+/m1/s1
Smiles CC(=O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)CO)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients
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