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

PubChem CID: 101930009

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Topological Polar Surface Area 299.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1720.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [1-[[(2R,3S,4S,5R,6S)-6-[5-[(2S,3R,4R,5S,6R)-5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C39H39O20+
Prediction Swissadme 0.0
Inchi Key ZJPYPMZDAYPZTD-QUYWJHRBSA-O
Fcsp3 0.3333333333333333
Logs -3.662
Rotatable Bond Count 15.0
Logd 0.024
Compound Name [1-[[(2R,3S,4S,5R,6S)-6-[5-[(2S,3R,4R,5S,6R)-5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
Prediction Hob Swissadme 0.0
Exact Mass 827.203
Formal Charge 1.0
Monoisotopic Mass 827.203
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 827.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.9367786745762756
Inchi InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-42,48-52H,14-16H2,(H,44,45)/p+1/t26-,27-,31-,32+,33-,34-,35-,37-,38-,39-/m1/s1
Smiles C1=CC(=CC=C1C=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)CO)OC(=O)CC(=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 Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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