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COCONUT Compound

IMPERATORIN

CNP0270767.0 · C16H14O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameIMPERATORIN
IUPAC Name9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
COCONUT IDCNP0270767.0
CAS482-44-0
InChIKeyOLOOJGVNMBJLLR-UHFFFAOYSA-N
InChIInChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
SMILESCC(C)=CCOC1=C2OC=CC2=CC2=C1OC(=O)C=C2

Properties

Molecular FormulaC16H14O4
Molecular Weight270.28
Exact Mass270.08921
Log P (ALogP)3.88
TPSA52.58
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness1.57

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassFurocoumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassFuranocoumarins

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (166)

  1. 10.1002/(SICI)1099-1565(199811/12)9:6<283::AID-PCA419>3.0.CO;2-9
  2. 10.1002/(SICI)1099-1565(199909/10)10:5<268::AID-PCA467>3.0.CO;2-Z
  3. 10.1002/(SICI)1099-1573(1998)12:1+<S25::AID-PTR239>3.0.CO;2-N
  4. 10.1002/(SICI)1099-1573(1998)12:1+<S74::AID-PTR255>3.0.CO;2-V
  5. 10.1002/9780470744307.gat218
  6. 10.1002/CHIN.200047207
  7. 10.1002/JHRC.1240181213
  8. 10.1002/JLAC.197919791116
  9. 10.1002/JPS.2600580605
  10. 10.1002/PCA.2800030108
  11. 10.1002/PCA.687
  12. 10.1002/PCA.937
  13. 10.1002/PTR.2650040604
  14. 10.1002/PTR.2650080303
  15. 10.1002/PTR.3690
  16. 10.1002/RCM.3559
  17. 10.1002/RECL.19680870808
  18. 10.1002/biuz.19840140514
  19. 10.1002/food.19880321030
  20. 10.1007/978-3-642-71425-2_1
  21. 10.1007/BF00563826
  22. 10.1007/BF00563960
  23. 10.1007/BF00563962
  24. 10.1007/BF00563983
  25. 10.1007/BF00565847
  26. 10.1007/BF00567813
  27. 10.1007/BF00568603
  28. 10.1007/BF00570686
  29. 10.1007/BF00576102
  30. 10.1007/BF00579653
  31. 10.1007/BF00580082
  32. 10.1007/BF00595082
  33. 10.1007/BF00600845
  34. 10.1007/BF00993733
  35. 10.1007/BF02234865
  36. 10.1007/BF02974073
  37. 10.1007/BF02974172
  38. 10.1007/BF02975883
  39. 10.1007/BF02976556
  40. 10.1007/BF02977004

Showing 40 of 166. 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.