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(3R,5R)-1,3,5-trihydroxy-4-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]cyclohexane-1-carboxylic acid

PubChem CID: 162865799

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Topological Polar Surface Area 244.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 792.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3R,5R)-1,3,5-trihydroxy-4-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]cyclohexane-1-carboxylic acid
Prediction Hob 0.0
Xlogp -2.2
Molecular Formula C22H28O14
Prediction Swissadme 0.0
Inchi Key DVSKLQXWNBGVPV-HOFCOJJLSA-N
Fcsp3 0.5454545454545454
Logs -1.014
Rotatable Bond Count 8.0
Logd -0.746
Compound Name (3R,5R)-1,3,5-trihydroxy-4-[3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]cyclohexane-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 516.148
Formal Charge 0.0
Monoisotopic Mass 516.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 516.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -1.2324357333333338
Inchi InChI=1S/C22H28O14/c23-8-14-16(28)17(29)18(30)20(35-14)34-13-5-9(1-3-10(13)24)2-4-15(27)36-19-11(25)6-22(33,21(31)32)7-12(19)26/h1-5,11-12,14,16-20,23-26,28-30,33H,6-8H2,(H,31,32)/t11-,12-,14-,16-,17+,18-,19?,20+,22?/m1/s1
Smiles C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients
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