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COCONUT Compound

(-)-Epigallocatechin

CNP0162539.1 · C15H14O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(-)-Epigallocatechin
IUPAC Name(2~{R},3~{R})-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol
COCONUT IDCNP0162539.1
CAS970-74-1, 124107-38-6, 188819-07-0
InChIKeyXMOCLSLCDHWDHP-IUODEOHRSA-N
InChIInChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
SMILESOC1=CC(O)=C2C[C@@H](O)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1

Properties

Molecular FormulaC15H14O7
Molecular Weight306.27
Exact Mass306.07395
Log P (ALogP)1.25
TPSA130.61
H-Bond Donors / Acceptors6 / 7
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.44
NP-likeness2.27

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Mentha piperita as “Mentha piperita piperita; Mentha X piperita” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Emblica officinalis as “Phyllanthus Emblica” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (182)

  1. 10.1002/%28SICI%291099-1573%28199902%2913:1%3C31::AID-PTR381%3E3.0.CO;2-C/epdf
  2. 10.1002/(SICI)1097-458X(199611)34:11<887::AID-OMR995>3.0.CO;2-U
  3. 10.1002/(SICI)1099-1573(199902)13:1<31::AID-PTR381>3.0.CO;2-C
  4. 10.1002/(SICI)1521-4168(19990401)22:4<225::AID-JHRC225>3.0.CO;2-V
  5. 10.1002/(sici)1099-1573(199902)13:1<31::aid-ptr381>3.0.co;2-c
  6. 10.1002/1099-1573(200011)14:7<501::AID-PTR655>3.0.CO;2-B
  7. 10.1002/9780470744307.gat218
  8. 10.1002/CBDV.201100002
  9. 10.1002/ELPS.201300646
  10. 10.1002/HLCA.201000168
  11. 10.1002/HLCA.201100267
  12. 10.1002/JSFA.2740600217
  13. 10.1002/MNFR.200400064
  14. 10.1002/PTR.1249
  15. 10.1002/PTR.2390
  16. 10.1002/PTR.2650050512
  17. 10.1002/food.19880321030
  18. 10.1002/ptr.1249
  19. 10.1007/BF00381261
  20. 10.1007/BF00564830
  21. 10.1007/BF00565058
  22. 10.1007/BF00565756
  23. 10.1007/BF00575060
  24. 10.1007/BF00597729
  25. 10.1007/BF00633406
  26. 10.1007/BF00638416
  27. 10.1007/BF00683862
  28. 10.1007/BF01201768
  29. 10.1007/BF02249631
  30. 10.1007/BF02291535
  31. 10.1007/BF02291536
  32. 10.1007/BF02291539
  33. 10.1007/BF02467181
  34. 10.1007/S00217-004-0938-X
  35. 10.1007/S10529-015-1825-1
  36. 10.1007/S10600-005-0133-8
  37. 10.1007/S10600-006-0052-3
  38. 10.1007/S10600-011-0025-Z
  39. 10.1007/S10600-012-0124-5
  40. 10.1007/S11418-008-0239-Y

Showing 40 of 182. See all references on COCONUT.

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.