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COCONUT Compound

(+)-Epicatechin

CNP0293352.1 · C15H14O6 · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-Epicatechin
IUPAC Name(2~{S},3~{S})-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
COCONUT IDCNP0293352.1
CAS35323-91-2
InChIKeyPFTAWBLQPZVEMU-ZFWWWQNUSA-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-/m0/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

Centella asiatica as “Centella asiatica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (17)

  1. 10.1007/S11418-008-0239-Y
  2. 10.1007/S11746-000-0107-4
  3. 10.1016/0031-6865(95)00027-7
  4. 10.1016/0031-9422(91)84150-Q
  5. 10.1016/0031-9422(94)00934-L
  6. 10.1016/J.BMCL.2010.08.061
  7. 10.1016/j.bmcl.2003.09.018
  8. 10.1016/j.bmcl.2010.08.061
  9. 10.1021/JF991294E
  10. 10.1021/NP020003K
  11. 10.1021/NP0680230
  12. 10.1080/10286020008039912
  13. 10.1271/BBB.80897
  14. 10.3390/12081950
  15. 10.3390/MOLECULES15096386
  16. 10.3390/MOLECULES200815330
  17. 10.3390/molecules200815330

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.