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COCONUT Compound

(+)-Oxypeucedanin

CNP0282547.2 · C16H14O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-Oxypeucedanin
IUPAC Name4-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
COCONUT IDCNP0282547.2
CAS3173-02-2
InChIKeyQTAGQHZOLRFCBU-CYBMUJFWSA-N
InChIInChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1
SMILESCC1(C)O[C@@H]1COC1=C2C=COC2=CC2=C1C=CC(=O)O2

Properties

Molecular FormulaC16H14O5
Molecular Weight286.28
Exact Mass286.08412
Log P (ALogP)3.10
TPSA65.11
H-Bond Donors / Acceptors0 / 5
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness1.82

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (53)

  1. 10.1002/JPS.2600580605
  2. 10.1002/PCA.2800030108
  3. 10.1007/BF00563826
  4. 10.1007/BF00563960
  5. 10.1007/BF00563962
  6. 10.1007/BF00564007
  7. 10.1007/BF00565847
  8. 10.1007/BF00566806
  9. 10.1007/BF00567813
  10. 10.1007/BF00570197
  11. 10.1007/BF00570198
  12. 10.1007/BF00570686
  13. 10.1007/BF00570862
  14. 10.1007/BF00579654
  15. 10.1007/BF00781092
  16. 10.1007/BF02066241
  17. 10.1007/BF02234865
  18. 10.1007/BF02974073
  19. 10.1007/BF02975883
  20. 10.1016/0031-9422(73)85135-0
  21. 10.1016/0031-9422(83)80174-5
  22. 10.1016/0378-8741(94)01215-L
  23. 10.1016/J.JEP.2004.03.054
  24. 10.1016/S0021-9673(01)84214-X
  25. 10.1016/S0031-9422(00)80348-9
  26. 10.1016/S0031-9422(00)81503-4
  27. 10.1016/S0031-9422(00)85511-9
  28. 10.1016/S0031-9422(00)85512-0
  29. 10.1016/S0031-9422(00)90453-9
  30. 10.1016/S0031-9422(00)95225-7
  31. 10.1016/S0031-9422(02)00023-7
  32. 10.1016/S0031-9422(98)00638-4
  33. 10.1016/S0031-9422(99)00554-3
  34. 10.1016/S0040-4039(01)01355-7
  35. 10.1021/JF00111A001
  36. 10.1021/JF60220A023
  37. 10.1021/NP100531X
  38. 10.1021/NP50115A019
  39. 10.1021/acs.jnatprod.9b00547
  40. 10.1021/np100531x

Showing 40 of 53. 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.