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8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

PubChem CID: 162989371

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Topological Polar Surface Area 275.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C28H32O17
Prediction Swissadme 0.0
Inchi Key DFCXLWVWSHBLPT-OTMKDXJRSA-N
Fcsp3 0.4642857142857143
Logs -2.987
Rotatable Bond Count 8.0
Logd -0.369
Compound Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 640.164
Formal Charge 0.0
Monoisotopic Mass 640.164
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 640.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.343202511111114
Inchi InChI=1S/C28H32O17/c1-40-15-4-9(2-3-10(15)31)14-6-12(33)18-11(32)5-13(34)24(25(18)41-14)44-28-26(22(38)20(36)17(8-30)43-28)45-27-23(39)21(37)19(35)16(7-29)42-27/h2-6,16-17,19-23,26-32,34-39H,7-8H2,1H3/t16-,17-,19-,20-,21+,22+,23-,26-,27+,28+/m1/s1
Smiles COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ballota Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients
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