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3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one

PubChem CID: 49766656

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Compound Synonyms 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 727.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C21H20O11
Prediction Swissadme 0.0
Inchi Key QAPQWXBHYXLWTP-USOFNBIVSA-N
Fcsp3 0.2857142857142857
Logs -4.307
Rotatable Bond Count 5.0
Logd 0.945
Compound Name 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 448.101
Formal Charge 0.0
Monoisotopic Mass 448.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.119856000000001
Inchi InChI=1S/C21H20O11/c1-29-9-5-12(25)15-13(6-9)30-19(8-2-3-10(23)11(24)4-8)20(17(15)27)32-21-18(28)16(26)14(7-22)31-21/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1
Smiles COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)C4=CC(=C(C=C4)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Boehmeria Platanifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rodgersia Podophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients
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