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3,5-Dicaffeoylquinic acid

PubChem CID: 6474310

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Compound Synonyms Isochlorogenic acid A, 2450-53-5, 3,5-Dicaffeoylquinic acid, 3,5-Di-O-caffeoylquinic acid, 89919-62-0, 3,5-DCQA, 3,5-Dicaffeoyl-epi-quinic acid, (E,E)-3,5-Di-O-caffeoylquinic acid, 3,5-O-dicaffeoylquinic acid, Quinic acid 3,5-di-O-caffeate, 879305-14-3, (1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid, (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid, 3,5-dicaffeoylquinate, CJ 4-16-4, CJ-4-16-4, 3,5-Dicaffeoylquininic acid, 3,5-H56:H75dicaffeoyl-epi-quinic acid, 3,5-DICQA, CHEMBL249447, ND94C5E75K, 3,5-di-O-caffeoyl quinic acid, CHEMBL4289566, CHEBI:65751, DTXSID00424282, Dicaffeoylquinic acid, (3R,5R)-3,5-bis(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl))-1,4-dihydroxy-cyclohexanecarboxylic acid, (1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate, (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylic acid, (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid, 3,5-dicaffeoyl quinic acid, DTXSID701031209, (3R,5R)-3,5-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4-dihydroxycyclohexane-1-carboxylic acid, MFCD00951290, Isochlorogenic-acid-A, 3,5-Dicaffeoylquinicacid, UNII-ND94C5E75K, 3,5-di-O-Aaffeoylquinic acid, Rel-3,5-Dicaffeoylquinic Acid, CHEMBL4466054, SCHEMBL13567304, SCHEMBL20339739, ACon1_002290, GTPL12548, HY-N0056R, Isochlorogenic acid A (Standard), DTXCID201784863, DTXCID701516219, HY-N0056, HY-N9895, BDBM50362839, BDBM50466107, s9282, (E,E)-3,5-O-dicaffeoylquinic acid, AKOS015903388, AKOS016007890, AKOS032948323, CCG-269821, CS-3768, FD41813, NCGC00169984-01, NCGC00169984-03, NCGC00390251-01, 1ST40155, BS-42212, DA-49507, DA-60222, DA-74544, PD197614, 3,5-DI-O-(E)-CAFFEOYLQUINIC ACID, CS-0204164, 3,5-Di-caffeoylquinic acid, >=95% (LC/MS-ELSD), Q27134233, (1.ALPHA.,3R,4.ALPHA.,5R)-3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID, (1, A,3R,4, A,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylic acid, (1S,3R,4R,5R)-3,5-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexanecarboxylic acid, (1S,3R,4S,5R)-3,5-Bis(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4-dihydroxycyclohexanecarboxylicacid, (1S,3R,4S,5R)-3,5-BIS(((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL)OXY)-1,5-DIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID, 815-082-0, CYCLOHEXANECARBOXYLIC ACID, 1,4-DIHYDROXY-3,5-BIS(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-, CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS(((2E)-3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-1,4-DIHYDROXY-, (1.ALPHA.,3R,4.ALPHA.,5R)-, CYCLOHEXANECARBOXYLIC ACID, 3,5-BIS((3-(3,4-DIHYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-1,4-DIHYDROXY-, (1R-(1.ALPHA.,3.ALPHA.(E),4.ALPHA.,5.BETA.(E)))-
Topological Polar Surface Area 211.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 37.0
Description Isolated from coffee and maté, globe artichoke (Cynara scolymus) and caucasian whortleberry (Vaccinium arctostaphylos). 3,5-Di-O-caffeoylquinic acid is found in many foods, some of which are potato, green vegetables, coffee and coffee products, and carrot.
Isotope Atom Count 0.0
Molecular Complexity 825.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id Q4QEW7
Iupac Name (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Class Alcohols and polyols
Xlogp 1.5
Superclass Organooxygen compounds
Subclass Cyclic alcohols and derivatives
Molecular Formula C25H24O12
Prediction Swissadme 0.0
Inchi Key KRZBCHWVBQOTNZ-RDJMKVHDSA-N
Fcsp3 0.24
Logs -1.952
Rotatable Bond Count 9.0
Logd 0.443
Synonyms (1S,3R,4S,5R)-1,3,4,5-Tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate, (1S,3R,4S,5R)-1,3,4,5-Tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoic acid, 3,5-Bis-(3,4-dihydroxycinnamoyl)quinic acid, 3,5-DCQA, 3,5-Dicaffeoylquinate, 3,5-Dicaffeoylquinic acid, Isochlorogenate a, Isochlorogenic acid a, Quinate 3,5-di-O-caffeate, Quinic acid 3,5-di-O-caffeate, Quinic acid 3,5-di-O-caffeic acid
Substituent Name Quinic acid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, Tricarboxylic acid or derivatives, Phenylpropene, Styrene, 1,2-diphenol, Phenol, Fatty acid ester, Cyclohexanol, Fatty acyl, Benzenoid, Hydroxy acid, Monocyclic benzene moiety, Alpha-hydroxy acid, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Tertiary alcohol, Secondary alcohol, Carboxylic acid ester, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Carbonyl group, Aromatic homomonocyclic compound
Compound Name 3,5-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 2.0
Total Bond Stereocenter Count 2.0
Esol -3.6393714000000017
Inchi InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
Smiles C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O
Nring 3.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db: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 Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Erycibe Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Erycibe Schmidtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Imperata Cylindrica (Plant) Rel Props:Source_db:npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 52. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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