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COCONUT Compound

Glycycoumarin

CNP0184128.0 · C21H20O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameGlycycoumarin
IUPAC Name3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
COCONUT IDCNP0184128.0
CAS94805-82-0
InChIKeyNZYSZZDSYIBYLC-UHFFFAOYSA-N
InChIInChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
SMILESCOC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C1=CC=C(O)C=C1O)C(=O)O2

Properties

Molecular FormulaC21H20O6
Molecular Weight368.39
Exact Mass368.12599
Log P (ALogP)4.09
TPSA100.13
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness1.63

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflav-3-enes

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (19)

  1. 10.1002/CHIN.200414234
  2. 10.1016/J.BMCL.2003.09.052
  3. 10.1016/J.BMCL.2010.07.110
  4. 10.1016/J.JEP.2005.11.017
  5. 10.1016/J.JEP.2012.11.005
  6. 10.1016/S0021-9673(01)89441-3
  7. 10.1016/S0031-9422(00)97044-4
  8. 10.1016/j.foodchem.2013.03.089
  9. 10.1021/JF00055A007
  10. 10.1021/NP2004775
  11. 10.1055/S-2005-871232
  12. 10.1248/BPB.26.867
  13. 10.1248/CPB.36.2090
  14. 10.1248/CPB.36.3474
  15. 10.1248/CPB.45.1485
  16. 10.1248/CPB.48.1286
  17. 10.1248/YAKUSHI1947.111.6_311
  18. 10.1248/YAKUSHI1947.118.11_519
  19. 10.3987/COM-97-7906

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.