|
Menu

COCONUT Compound

quinic acid

CNP0205647.2 · C7H12O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namequinic acid
IUPAC Nametrans-(3~{R},5~{R})-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
COCONUT IDCNP0205647.2
CAS77-95-2
InChIKeyAAWZDTNXLSGCEK-LNVDRNJUSA-N
InChIInChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1

Properties

Molecular FormulaC7H12O6
Molecular Weight192.17
Exact Mass192.06339
Log P (ALogP)-2.32
TPSA118.22
H-Bond Donors / Acceptors5 / 5
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.32
NP-likeness2.25

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Withania somnifera as “Withania somnifera” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Foeniculum vulgare as “Foeniculum Vulgare” in COCONUT
Terminalia chebula as “Terminalia Chebula” in COCONUT

References (38)

  1. 10.1002/MRC.2408
  2. 10.1002/RCM.5123
  3. 10.1006/BBRC.1996.1759
  4. 10.1006/FSTL.1996.0201
  5. 10.1006/JFCA.2000.0962
  6. 10.1006/JFCA.2002.1071
  7. 10.1007/BF00567720
  8. 10.1007/BF02490607
  9. 10.1016/0031-9422(88)80758-1
  10. 10.1016/0305-1978(94)00092-U
  11. 10.1016/B978-0-12-394294-4.00006-7
  12. 10.1016/J.CHROMA.2010.12.020
  13. 10.1016/J.PHYMED.2009.03.022
  14. 10.1016/S0031-9422(00)82742-9
  15. 10.1016/S0031-9422(00)89563-1
  16. 10.1016/S0731-7085(00)00264-8
  17. 10.1016/S0889-1575(02)91071-9
  18. 10.1016/j.foodres.2019.108899
  19. 10.1021/JF0205110
  20. 10.1021/JF0352778
  21. 10.1021/jf00016a013
  22. 10.1038/NPLANTS.2016.178
  23. 10.1038/S41598-019-38940-W
  24. 10.1038/SDATA.2014.29
  25. 10.1038/s41598-023-50281-3
  26. 10.1055/S-2007-969319
  27. 10.1080/00021369.1986.10867675
  28. 10.1080/14786419.2011.586638
  29. 10.1093/JAOAC/61.6.1490
  30. 10.1111/J.1365-3040.2010.02266.X
  31. 10.1177/095632029700800108
  32. 10.1248/CPB.35.3948
  33. 10.1248/YAKUSHI1947.90.9_1113
  34. 10.17221/540/2012-CJFS
  35. 10.3358/SHOKUEISHI.32.504
  36. 10.3389/FPLS.2016.00994
  37. 10.3390/12030423
  38. 10.3724/SP.J.1008.2010.01120

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.