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[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 5315598

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Compound Synonyms CHEMBL3629701
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 620.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 1.2
Molecular Formula C22H24O10
Prediction Swissadme 0.0
Inchi Key PGESVXQYTQWOPI-VMNLSUCYSA-N
Fcsp3 0.3181818181818182
Logs -2.45
Rotatable Bond Count 8.0
Logd 1.361
Compound Name [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 448.137
Formal Charge 0.0
Monoisotopic Mass 448.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -2.7099288000000006
Inchi InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-14-5-1-13(2-6-14)11-30-18(26)8-4-12-3-7-15(24)16(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-4+/t17-,19-,20+,21-,22-/m1/s1
Smiles C1=CC(=CC=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Pyrus Bourgaeana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Pyrus Cyadone (Plant) Rel Props:Reference:
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  • 6. Outgoing r'ship FOUND_IN to/from Pyrus Pyraster (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Pyrus Pyrifolia (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Pyrus Ussuriensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Pyrus X (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vaccinium Ashei (Plant) Rel Props:Reference:
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  • 12. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vaccinium Leschenaultii (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Reference:
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  • 22. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
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  • 24. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
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  • 36. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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