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(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid

PubChem CID: 13270012

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Compound Synonyms CHEMBL483230
Topological Polar Surface Area 252.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 781.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Prediction Hob 0.0
Xlogp 0.0
Molecular Formula C21H20O14
Prediction Swissadme 0.0
Inchi Key SKUCQDOSGKINGP-COESMTMPSA-N
Fcsp3 0.2857142857142857
Logs -1.593
Rotatable Bond Count 7.0
Logd 0.409
Compound Name (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 496.085
Formal Charge 0.0
Monoisotopic Mass 496.085
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 496.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.6840516857142864
Inchi InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17+,21-/m1/s1
Smiles C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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