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(2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 46244726

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Topological Polar Surface Area 270.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 947.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Nih Violation True
Prediction Hob 0.0
Is Pains True
Molecular Formula C28H33O17+
Prediction Swissadme 0.0
Inchi Key KLRABYJGMPNMSA-CQDNUPCJSA-O
Fcsp3 0.4642857142857143
Rotatable Bond Count 8.0
Compound Name (2R,3S,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 641.172
Formal Charge 1.0
Brenk Violation True
Monoisotopic Mass 641.172
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 641.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -1.2595521111111132
Inchi InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m0/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)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients
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