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

PubChem CID: 163014323

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Topological Polar Surface Area 255.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 996.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C27H30O16
Prediction Swissadme 0.0
Inchi Key ISXRSZPPLDTZOH-HXVZOAIXSA-N
Fcsp3 0.4444444444444444
Logs -3.709
Rotatable Bond Count 7.0
Logd -0.248
Compound Name 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 610.153
Formal Charge 0.0
Monoisotopic Mass 610.153
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 610.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.2793790372093055
Inchi InChI=1S/C27H30O16/c1-38-16-4-9(2-3-10(16)29)15-6-12(31)18-11(30)5-13(32)23(24(18)40-15)42-27-25(21(36)20(35)17(7-28)41-27)43-26-22(37)19(34)14(33)8-39-26/h2-6,14,17,19-22,25-30,32-37H,7-8H2,1H3/t14-,17-,19+,20-,21+,22-,25-,26+,27+/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](CO5)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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