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COCONUT Compound

Eupatilin

CNP0156199.0 · C18H16O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameEupatilin
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one
COCONUT IDCNP0156199.0
CAS22368-21-4
InChIKeyDRRWBCNQOKKKOL-UHFFFAOYSA-N
InChIInChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(O)C=C3O2)C=C1OC

Properties

Molecular FormulaC18H16O7
Molecular Weight344.32
Exact Mass344.08960
Log P (ALogP)2.90
TPSA98.36
H-Bond Donors / Acceptors2 / 7
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness1.17

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (61)

  1. 10.1002/CHIN.200332113
  2. 10.1002/JCCS.200400094
  3. 10.1002/PTR.3187
  4. 10.1007/BF00575185
  5. 10.1007/S10600-006-0013-X
  6. 10.1007/S10600-006-0088-4
  7. 10.1007/S10600-007-0232-9
  8. 10.1007/S10600-007-0233-8
  9. 10.1007/S10600-011-9798-3
  10. 10.1007/S11418-006-0007-9
  11. 10.1016/0031-9422(81)80046-5
  12. 10.1016/0031-9422(82)80045-9
  13. 10.1016/0031-9422(88)80467-9
  14. 10.1016/0031-9422(88)87043-2
  15. 10.1016/0031-9422(91)83681-A
  16. 10.1016/0031-9422(93)85032-M
  17. 10.1016/0031-9422(95)00091-K
  18. 10.1016/0031-9422(96)00108-2
  19. 10.1016/0031-9422(96)00248-8
  20. 10.1016/0305-1978(88)90045-2
  21. 10.1016/0305-1978(88)90071-3
  22. 10.1016/0305-1978(91)90084-D
  23. 10.1016/J.JEP.2009.06.001
  24. 10.1016/J.JEP.2014.05.051
  25. 10.1016/S0031-9422(00)84545-8
  26. 10.1016/S0031-9422(00)84593-8
  27. 10.1016/S0031-9422(00)90050-5
  28. 10.1016/S0031-9422(00)90415-1
  29. 10.1016/S0031-9422(00)90672-1
  30. 10.1016/S0031-9422(01)00415-0
  31. 10.1016/S0305-1978(02)00178-3
  32. 10.1016/S0305-1978(02)00184-9
  33. 10.1016/S1383-5718(01)00234-0
  34. 10.1016/j.jep.2009.06.001
  35. 10.1016/j.jep.2014.05.051
  36. 10.1021/ACS.JNATPROD.2C00146
  37. 10.1021/ACS.JNATPROD.8B00791
  38. 10.1021/JF901725P
  39. 10.1021/JF9906679
  40. 10.1021/NP068010M

Showing 40 of 61. 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.