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6-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

PubChem CID: 162916445

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Topological Polar Surface Area 234.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 987.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 6-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Prediction Hob 0.0
Xlogp -0.3
Molecular Formula C28H32O15
Prediction Swissadme 0.0
Inchi Key PAMXEQTZFGNGCU-NRLBVNAOSA-N
Fcsp3 0.4642857142857143
Logs -3.374
Rotatable Bond Count 7.0
Logd 0.065
Compound Name 6-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 608.174
Formal Charge 0.0
Monoisotopic Mass 608.174
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 608.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.7648526372093043
Inchi InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17-,19-,21+,22-,23-,24-,25-,27+,28+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)OC)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients
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