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methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

PubChem CID: 5317705

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Compound Synonyms CHEMBL485255
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 420.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Prediction Hob 0.0
Xlogp -1.3
Molecular Formula C14H18O10
Prediction Swissadme 0.0
Inchi Key JUPHZGHVZWMVHU-QEGBUVANSA-N
Fcsp3 0.5
Logs -1.323
Rotatable Bond Count 5.0
Logd -0.241
Compound Name methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 346.09
Formal Charge 0.0
Monoisotopic Mass 346.09
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 346.29
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -0.9914855999999999
Inchi InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)12(7(17)3-5)24-14-11(20)10(19)9(18)8(4-15)23-14/h2-3,8-11,14-20H,4H2,1H3/t8-,9-,10+,11-,14+/m1/s1
Smiles COC(=O)C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

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  • 4. Outgoing r'ship FOUND_IN to/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 10. Outgoing r'ship FOUND_IN to/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Carpinus Viminea (Plant) Rel Props:Reference:
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  • 37. Outgoing r'ship FOUND_IN to/from Rosa Foetida (Plant) Rel Props:Reference:
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  • 39. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Reference:
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  • 44. Outgoing r'ship FOUND_IN to/from Rosa Moschata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Rosa Pomifera (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Rosa Roxburghii (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Rosa Rubra (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Rosa Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Rosa Sinesis (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Rosa Transmorrisonensis (Plant) Rel Props:Reference:
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  • 59. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Trichosanthes Cordata (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
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