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

PubChem CID: 11228635

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Topological Polar Surface Area 425.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 83.0
Isotope Atom Count 0.0
Molecular Complexity 2180.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C55H60O28
Prediction Swissadme 0.0
Inchi Key JQQUFQDXUKPOLZ-ABQZIVPASA-N
Fcsp3 0.4
Logs -2.652
Rotatable Bond Count 21.0
Logd 0.573
Compound Name [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1168.33
Formal Charge 0.0
Monoisotopic Mass 1168.33
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1169.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 2.0
Esol -5.630491954216868
Inchi InChI=1S/C55H60O28/c1-72-30-13-22(14-31(73-2)41(30)61)5-11-37(59)79-29-18-28-39(26(58)17-27(78-28)24-7-9-25(10-8-24)77-54-51(71)48(68)43(63)34(19-56)81-54)46(66)40(29)52-50(70)47(67)45(65)36(80-52)21-76-55-53(49(69)44(64)35(20-57)82-55)83-38(60)12-6-23-15-32(74-3)42(62)33(16-23)75-4/h5-18,34-36,43-45,47-57,61-71H,19-21H2,1-4H3/b11-5+,12-6+/t34-,35-,36-,43-,44-,45-,47+,48+,49+,50-,51-,52+,53-,54-,55-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)/C=C/C8=CC(=C(C(=C8)OC)O)OC)O)O)O)CO)O)O
Nring 8.0
Defined Bond Stereocenter Count 2.0

  • 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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