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1,3-Dicaffeoylquinic acid

PubChem CID: 6474640

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Compound Synonyms 19870-46-3, 1,3-Dicaffeoylquinic acid, 1,3-O-Dicaffeoylquinic acid, 1,5-Dicaffeoylquinic acid, Cynarin, Dicaffeoylquininic acid, MFCD13196505, 1,5-Dicaffeoylquinic-acid, Listrocol, 1,3-di-O-Caffeoylquinic acid, 1,5-O-trans-dicaffeoylquinic acid, (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid, 251320-66-8, Cyclohexanecarboxylic acid,1,3-bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-,(1S,3R,4R,5R)-, (1S,3R,4R,5R)-1,3-bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-4,5-dihydroxycyclohexane-1-carboxylic acid, (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid, 1,3-O-Dicaffeoylquinicacid, 1,5-Dicaffeoylquinic acid?, 1,5-DCQA, CHEMBL478574, SCHEMBL20886514, HY-N1412R, (1S,3R,4R,5R)-1,3-BIS({[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY})-4,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID, HY-N1412, MSK40231, BDBM50455379, s9512, 1,3-Dicaffeoylquinic acid (Standard), AKOS016011057, CS-6268, FD64833, (1S,3R,4R,5R)-1,3-Bis[3-(3,4-dihydroxyphenyl)acryloyloxy]-4,5-dihydroxycyclohexanecarboxylic acid, AC-34182, AS-74956, DA-49020, 1,5-Dicaffeoylquinic acid, >=98% (HPLC), 1,5-Dicaffeoylquinic acid, analytical standard, F21510, BRD-K53083666-001-01-0, 1,5-Dicaffeoylquinic acid1,5-Dicaffeoylquinic acid, Cynarin, Dicaffeoylquininic acid
Topological Polar Surface Area 211.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 887.0
Database Name cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P18031
Iupac Name (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Class Organooxygen compounds
Target Id NPT178
Xlogp 1.5
Superclass Organic oxygen compounds
Subclass Alcohols and polyols
Molecular Formula C25H24O12
Prediction Swissadme 0.0
Inchi Key YDDUMTOHNYZQPO-PSEXTPKNSA-N
Fcsp3 0.24
Logs -1.923
Rotatable Bond Count 9.0
Logd 0.306
Synonyms 1,3-Dicaffeoylquinate, 15-O-trans-Dicaffeoylquinic acid, 15-O-trans-Dicaffeoylquinate, 1,3-Di-O-caffeoylquinic acid, 1,5-Dicaffeoylquinic acid?, Cinarin, Listrocol, Cynarex, Cinarine, Nivellipid, Phemocil, 1,5-Dicaffeoylquinic acid, 1-Carboxy-4,5-dihydroxy-1,3-cyclohexylenebis-(3,4-dihydroxycinnamate), Cynarin, (1alpha,3alpha,4alpha,5beta)-isomer, Listricol, Cinarina, Cynarin, Cynarine, Cynarix, (1S,3R,4R,5R)-1,3-Bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate, 1,3-Dicaffeoylquinic acid
Compound Name 1,3-Dicaffeoylquinic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 516.127
Formal Charge 0.0
Monoisotopic Mass 516.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 516.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -3.645621000000002
Inchi InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
Smiles C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 2.0
Taxonomy Direct Parent Quinic acids and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Adenia Globosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Kurramensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Bhesa Nitidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Catunaregam Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Impatiens Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Othonna Sedifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Source_db:npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Zanthoxylum Myriacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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