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COCONUT Compound

acacetin

CNP0248340.0 · C16H12O5 · View on COCONUT ↗

2D Structure

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Identifiers

Nameacacetin
IUPAC Name5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
COCONUT IDCNP0248340.0
CAS480-44-4
InChIKeyDANYIYRPLHHOCZ-UHFFFAOYSA-N
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1

Properties

Molecular FormulaC16H12O5
Molecular Weight284.27
Exact Mass284.06847
Log P (ALogP)2.88
TPSA79.90
H-Bond Donors / Acceptors2 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.76
NP-likeness1.12

Classification

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

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum L.” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (187)

  1. 10.1002/(SICI)1099-1565(200003/04)11:2<69::AID-PCA499>3.0.CO;2-Y
  2. 10.1002/CHIN.200047189
  3. 10.1002/HLCA.201000195
  4. 10.1002/J.1537-2197.1996.TB13914.X
  5. 10.1002/PTR.1066
  6. 10.1007/BF00564831
  7. 10.1007/BF00568249
  8. 10.1007/BF00569015
  9. 10.1007/BF00577211
  10. 10.1007/BF00579496
  11. 10.1007/BF00579782
  12. 10.1007/BF00579788
  13. 10.1007/BF00595086
  14. 10.1007/BF00597817
  15. 10.1007/BF00599014
  16. 10.1007/BF00630447
  17. 10.1007/BF00779271
  18. 10.1007/BF02857780
  19. 10.1007/BF02976657
  20. 10.1007/BF02979135
  21. 10.1007/BF02980123
  22. 10.1007/S10600-007-0208-9
  23. 10.1007/S10600-007-0232-9
  24. 10.1007/S10600-007-0233-8
  25. 10.1007/S10600-010-9461-4
  26. 10.1007/S10600-011-9904-6
  27. 10.1007/S10600-011-9906-4
  28. 10.1007/S10600-015-1519-X
  29. 10.1007/S12272-013-0015-8
  30. 10.1016/0021-9673(94)89051-X
  31. 10.1016/0031-9422(74)85049-1
  32. 10.1016/0031-9422(85)80028-5
  33. 10.1016/0031-9422(86)80020-6
  34. 10.1016/0031-9422(88)80695-2
  35. 10.1016/0031-9422(89)80041-X
  36. 10.1016/0031-9422(90)85131-X
  37. 10.1016/0031-9422(90)85302-V
  38. 10.1016/0031-9422(91)80120-P
  39. 10.1016/0031-9422(91)83494-6
  40. 10.1016/0031-9422(92)80186-I

Showing 40 of 187. 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.