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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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

PubChem CID: 162966123

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Topological Polar Surface Area 286.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1030.0
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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C27H30O17
Prediction Swissadme 0.0
Inchi Key ICOFFFPLOLKWPZ-OWNIHXIWSA-N
Fcsp3 0.4444444444444444
Logs -2.99
Rotatable Bond Count 7.0
Logd -0.448
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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 626.148
Formal Charge 0.0
Monoisotopic Mass 626.148
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 626.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.1266149090909123
Inchi InChI=1S/C27H30O17/c28-6-15-18(35)20(37)22(39)26(41-15)44-25-21(38)19(36)16(7-29)42-27(25)43-23-13(34)4-11(32)17-12(33)5-14(40-24(17)23)8-1-2-9(30)10(31)3-8/h1-5,15-16,18-22,25-32,34-39H,6-7H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1
Smiles C1=CC(=C(C=C1C2=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)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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