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Bis(demalonyl)monardaein cation

PubChem CID: 20054973

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Compound Synonyms Bis(demalonyl)monardaein cation, UNII-Y2Z6VP3E4A, Y2Z6VP3E4A, 167936-45-0, 1-Benzopyrylium, 5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-((6-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-, 1-BENZOPYRYLIUM, 5-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, Q27294190
Topological Polar Surface Area 267.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 53.0
Isotope Atom Count 0.0
Molecular Complexity 1190.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Molecular Formula C36H37O17+
Prediction Swissadme 0.0
Inchi Key HFGYRTHYZMEEPZ-AQAMAIGXSA-O
Fcsp3 0.3333333333333333
Logs -4.174
Rotatable Bond Count 11.0
Logd 0.473
Compound Name Bis(demalonyl)monardaein cation
Prediction Hob Swissadme 0.0
Exact Mass 741.203
Formal Charge 1.0
Monoisotopic Mass 741.203
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 741.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -3.8607321698113233
Inchi InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 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 Crotalaria Sessiliflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Espeletia Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lagascea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Phlegmariurus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Pulmonaria Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Tetracera Alnifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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