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4,5-Dicaffeoyl quinic acid

PubChem CID: 13887346

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Compound Synonyms 4,5-dicaffeoyl quinic acid, CHEMBL453276, (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid, (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 211.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCCCC1CC(C)CCC1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles O=CO[C@H][C@@H]O)C[C@]C[C@@H]6OC=O)/C=C/cccccc6)O))O)))))))))))O)C=O)O)))))))/C=C/cccccc6)O))O
Heavy Atom Count 37.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1CCCCC1OC(O)CCC1CCCCC1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 887.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 1.5
Gsk 4 400 Rule False
Molecular Formula C25H24O12
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1CCCCC1OC(=O)C=Cc1ccccc1
Prediction Swissadme 0.0
Inchi Key UFCLZKMFXSILNL-ZSGFIFMUSA-N
Silicos It Class Soluble
Fcsp3 0.24
Rotatable Bond Count 9.0
Synonyms 4,5-dicaffeoyl quinic acid, 4,5-dicaffeoyl-quinic-acid
Esol Class Soluble
Functional Groups CC(=O)O, CO, c/C=C/C(=O)OC, cO
Compound Name 4,5-Dicaffeoyl quinic acid
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 False
Esol -3.645621000000001
Inchi InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1
Smiles C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)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
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 2.0
Egan Rule False
Np Classifier Superclass Phenylpropanoids (C6-C3)

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cichorium Intybus (Plant) Rel Props:Reference:ISBN:9788172361792
  • 7. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 8. Outgoing r'ship FOUND_IN to/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dichrocephala Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Erigeron Breviscapus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Erycibe Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Erycibe Schmidtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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