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[5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

PubChem CID: 11764267

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Topological Polar Surface Area 301.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 57.0
Isotope Atom Count 0.0
Molecular Complexity 1410.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C38H40O19
Prediction Swissadme 0.0
Inchi Key RTIFVVIVXLSNNT-VFHIEQPNSA-N
Fcsp3 0.3684210526315789
Logs -2.831
Rotatable Bond Count 12.0
Logd 0.119
Compound Name [5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 800.216
Formal Charge 0.0
Monoisotopic Mass 800.216
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 800.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.913771835087722
Inchi InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)55-21-12-20-27(32(46)28(21)37-35(49)33(47)30(44)24(13-39)56-37)18(41)11-19(54-20)16-4-6-17(7-5-16)53-38-36(50)34(48)31(45)25(14-40)57-38/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients
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