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COCONUT Compound

CNP0270212.1

CNP0270212.1 · C21H20O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0270212.1
InChIKeyZIUSSTSXXLLKKK-KOBPDPAPSA-N
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
SMILESCOC1=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC=C(O)C(OC)=C2)=CC=C1O

Properties

Molecular FormulaC21H20O6
Molecular Weight368.39
Exact Mass368.12599
Log P (ALogP)3.85
TPSA96.22
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.39
NP-likeness0.92

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassDiarylheptanoids
NP ClassLinear diarylheptanoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT

References (28)

  1. 10.1016/J.BMCL.2012.02.064
  2. 10.1016/j.bmcl.2012.02.064
  3. 10.1016/s0960-894x(98)00021-3
  4. 10.1021/ACS.JNATPROD.5B00156
  5. 10.1021/JF0210369
  6. 10.1021/NP000492T
  7. 10.1021/NP010039X
  8. 10.1021/NP0500171
  9. 10.1021/NP300551G
  10. 10.1021/NP4005536
  11. 10.1021/NP500364X
  12. 10.1021/NP500427V
  13. 10.1021/NP970459F
  14. 10.1021/NP980269K
  15. 10.1021/acs.jnatprod.5b00156
  16. 10.1021/jf0210369
  17. 10.1021/np000492t
  18. 10.1021/np010039x
  19. 10.1021/np049743e
  20. 10.1021/np4005536
  21. 10.1021/np500364x
  22. 10.1021/np500427v
  23. 10.1021/np500909b
  24. 10.1021/np980269k
  25. 10.1055/S-2000-8533
  26. 10.1055/S-2001-18860
  27. 10.1248/BPB.26.1135
  28. 10.1248/CPB.48.1228

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.