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(3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid

PubChem CID: 162986063

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Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 800.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid
Prediction Hob 0.0
Xlogp -1.6
Molecular Formula C21H24O13
Prediction Swissadme 0.0
Inchi Key DJGOBEPTBDKYDU-LAIFANSESA-N
Fcsp3 0.4761904761904761
Logs -2.011
Rotatable Bond Count 9.0
Logd -0.403
Compound Name (3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methoxy]pentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 484.122
Formal Charge 0.0
Monoisotopic Mass 484.122
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 484.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -0.40688905882353066
Inchi InChI=1S/C21H24O13/c1-21(30,6-14(23)24)7-16(26)31-8-13-17(27)18(28)19(29)20(34-13)33-12-4-9-2-3-15(25)32-11(9)5-10(12)22/h2-5,13,17-20,22,27-30H,6-8H2,1H3,(H,23,24)/t13-,17-,18+,19-,20-,21-/m1/s1
Smiles C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)C=CC(=O)O3)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients
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