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[3-(4-hydroxy-3-methoxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

PubChem CID: 101931853

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Prediction Swissadme 0.0
Topological Polar Surface Area 265.0
Hydrogen Bond Donor Count 10.0
Inchi Key ARHGJOACSSGQHK-OTOOEMNYSA-O
Fcsp3 0.3513513513513513
Rotatable Bond Count 12.0
Heavy Atom Count 55.0
Compound Name [3-(4-hydroxy-3-methoxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
Prediction Hob Swissadme 0.0
Exact Mass 771.214
Formal Charge 1.0
Monoisotopic Mass 771.214
Isotope Atom Count 0.0
Molecular Complexity 1550.0
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 771.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name [3-(4-hydroxy-3-methoxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -3.9559007454545494
Inchi InChI=1S/C37H38O18/c1-49-24-10-16(2-8-21(24)41)3-9-28(42)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-20-22(51-35(25)17-4-6-18(39)7-5-17)11-19(40)12-23(20)52-36-33(47)31(45)29(43)26(14-38)54-36/h2-13,26-27,29-34,36-39,41,43-48H,14-15H2,1H3/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/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)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Xlogp -0.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C37H39O18+

  • 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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