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COCONUT Compound

(-)-Catechin

CNP0293352.5 · C15H14O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(-)-Catechin
IUPAC Name(2~{S},3~{R})-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
COCONUT IDCNP0293352.5
CAS18829-70-4, 7295-85-4
InChIKeyPFTAWBLQPZVEMU-HIFRSBDPSA-N
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
SMILESOC1=CC(O)=C2C[C@@H](O)[C@H](C3=CC=C(O)C(O)=C3)OC2=C1

Properties

Molecular FormulaC15H14O6
Molecular Weight290.27
Exact Mass290.07904
Log P (ALogP)1.55
TPSA110.38
H-Bond Donors / Acceptors5 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.30

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavan-3-ols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavans

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Centella asiatica as “Centella asiatica” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (33)

  1. 10.1002/CHIN.200434239
  2. 10.1002/CJOC.20010191116
  3. 10.1002/JCCS.199300096
  4. 10.1007/BF00598597
  5. 10.1007/S10600-006-0229-9
  6. 10.1007/S10600-008-0009-9
  7. 10.1007/S11746-000-0107-4
  8. 10.1007/S12272-010-0903-0
  9. 10.1016/0031-9422(95)00714-8
  10. 10.1016/J.BMCL.2013.04.013
  11. 10.1016/J.BSE.2013.04.001
  12. 10.1016/J.EJMECH.2012.01.057
  13. 10.1016/J.PHYTOCHEM.2007.05.018
  14. 10.1016/J.PHYTOCHEM.2010.12.018
  15. 10.1016/J.PHYTOL.2014.09.011
  16. 10.1016/S0031-9422(00)80571-3
  17. 10.1016/S0031-9422(00)81860-9
  18. 10.1016/S0031-9422(98)00426-9
  19. 10.1016/S0305-1978(02)00090-X
  20. 10.1016/j.phytol.2014.09.011
  21. 10.1021/NP0580210
  22. 10.1021/NP060107L
  23. 10.1021/NP0680230
  24. 10.1055/s-2006-962094
  25. 10.1080/14786410500161205
  26. 10.1248/CPB.44.1033
  27. 10.1248/CPB.49.1036
  28. 10.1248/CPB.52.345
  29. 10.1248/CPB.55.757
  30. 10.1248/YAKUSHI1947.110.5_354
  31. 10.1515/hfsg.1958.12.5.136
  32. 10.38212/2224-6614.2870
  33. 10.4103/0973-1296.137355

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.