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COCONUT Compound

CNP0380497.1

CNP0380497.1 · C21H22O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0380497.1
CAS7380-40-7
InChIKeyDBMJZOMNXBSRED-OQLLNIDSSA-N
InChIInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILESCC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2

Properties

Molecular FormulaC21H22O4
Molecular Weight338.40
Exact Mass338.15181
Log P (ALogP)5.61
TPSA52.58
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.43
NP-likeness1.75

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassFurocoumarins
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (23)

  1. 10.1002/CHIN.200333216
  2. 10.1002/PCA.2496
  3. 10.1006/ABBI.2000.1835
  4. 10.1016/0031-9422(73)80536-9
  5. 10.1016/J.CHROMA.2010.04.076
  6. 10.1016/S0031-9422(02)00748-3
  7. 10.1016/S0031-9422(99)00524-5
  8. 10.1016/S0305-1978(01)00104-1
  9. 10.1016/S0378-4347(00)00104-3
  10. 10.1016/s0031-9422(00)84670-1
  11. 10.1021/NP100531X
  12. 10.1021/NP900266M
  13. 10.1021/TX970192K
  14. 10.1021/np100531x
  15. 10.1038/SJ.BJP.0703433
  16. 10.1055/S-2006-947239
  17. 10.1080/10286020.2011.572878
  18. 10.1097/00008571-199710000-00008
  19. 10.1248/CPB.38.2498
  20. 10.1248/CPB.41.926
  21. 10.1248/YAKUSHI.122.323
  22. 10.1271/BBB.56.1257
  23. 10.21608/ZJPS.1994.186597

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.