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[1-[[(2R,3S,4S,5R,6S)-6-[5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium

PubChem CID: 101931857

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Topological Polar Surface Area 308.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 61.0
Isotope Atom Count 0.0
Molecular Complexity 1780.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [1-[[(2R,3S,4S,5R,6S)-6-[5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C40H41O21+
Prediction Swissadme 0.0
Inchi Key CXQZSVJQSRCLOU-ZGFFMVSDSA-O
Fcsp3 0.35
Logs -4.035
Rotatable Bond Count 16.0
Logd 0.152
Compound Name [1-[[(2R,3S,4S,5R,6S)-6-[5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]oxidanium
Prediction Hob Swissadme 0.0
Exact Mass 857.214
Formal Charge 1.0
Monoisotopic Mass 857.214
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 857.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -4.033105170491808
Inchi InChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-41,43,48-53H,14-16H2,1H3,(H,44,45)/p+1/t27-,28-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1
Smiles COC1=C(C=CC(=C1)C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)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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