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2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

PubChem CID: 102401707

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Topological Polar Surface Area 295.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C28H32O18
Prediction Swissadme 0.0
Inchi Key JUNGQERXHWTHAD-GNDQXLCUSA-N
Fcsp3 0.4642857142857143
Logs -2.407
Rotatable Bond Count 8.0
Logd -0.532
Compound Name 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 656.159
Formal Charge 0.0
Monoisotopic Mass 656.159
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 656.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.1342765043478296
Inchi InChI=1S/C28H32O18/c1-41-13-3-8(2-11(32)17(13)33)25-26(20(36)16-10(31)4-9(30)5-12(16)43-25)46-28-24(40)22(38)19(35)15(45-28)7-42-27-23(39)21(37)18(34)14(6-29)44-27/h2-5,14-15,18-19,21-24,27-35,37-40H,6-7H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
Smiles COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Enicosanthum Cupulare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Maackia Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pseudocyclosorus Subochthodes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Turnera Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients
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