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COCONUT Compound

Heraclenin

CNP0279064.2 · C16H14O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameHeraclenin
IUPAC Name9-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
COCONUT IDCNP0279064.2
CAS2880-49-1
InChIKeyCTJZWFCPUDPLME-LLVKDONJSA-N
InChIInChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
SMILESCC1(C)O[C@@H]1COC1=C2OC=CC2=CC2=C1OC(=O)C=C2

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-likeness1.95

Classification

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

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (32)

  1. 10.1002/PCA.687
  2. 10.1007/BF00563983
  3. 10.1007/BF00781092
  4. 10.1007/BF02234865
  5. 10.1016/0031-9422(73)85135-0
  6. 10.1016/0031-9422(92)83450-D
  7. 10.1016/0378-8741(94)01215-L
  8. 10.1016/S0031-9422(00)80348-9
  9. 10.1016/S0031-9422(00)81759-8
  10. 10.1016/S0031-9422(98)00638-4
  11. 10.1016/S0031-9422(99)00554-3
  12. 10.1016/S0040-4039(00)72373-2
  13. 10.1016/S0367-326X(00)00301-4
  14. 10.1021/JF00111A001
  15. 10.1021/JF60220A023
  16. 10.1021/NP0340652
  17. 10.1021/NP0401462
  18. 10.1021/NP50083A023
  19. 10.1021/NP50085A003
  20. 10.1021/np0340652
  21. 10.1021/np50085a003
  22. 10.1038/182054A0
  23. 10.1055/S-0029-1243137
  24. 10.1055/S-2000-14894
  25. 10.1055/S-2000-8595
  26. 10.1055/S-2006-961931
  27. 10.1080/10286020290019677
  28. 10.1080/15287398409530517
  29. 10.1186/2191-2858-2-1
  30. 10.1248/CPB.49.877
  31. 10.1248/YAKUSHI1947.103.10_1091
  32. 10.1590/S0102-695X2008000100002

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.