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3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 100921412

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Topological Polar Surface Area 339.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 62.0
Isotope Atom Count 0.0
Molecular Complexity 1510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Molecular Formula C40H41O22+
Prediction Swissadme 0.0
Inchi Key ZCJAIHSCFUFLJV-KZGNYCDPSA-O
Fcsp3 0.35
Logs -3.302
Rotatable Bond Count 16.0
Logd 0.419
Compound Name 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 873.209
Formal Charge 1.0
Monoisotopic Mass 873.209
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 873.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.0967058451612948
Inchi InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1
Smiles COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Apocynum Androsaemifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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