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COCONUT Compound

1-(5-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-propane-1,3-dione

CNP0254906.0 · C21H20O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name1-(5-methoxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-propane-1,3-dione
COCONUT IDCNP0254906.0
InChIKeyQFTWSMLVOZYJPP-UHFFFAOYSA-N
InChIInChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
SMILESCOC1=C(C(=O)CC(=O)C2=CC=CC=C2)C=CC2=C1C=CC(C)(C)O2

Properties

Molecular FormulaC21H20O4
Molecular Weight336.39
Exact Mass336.13616
Log P (ALogP)4.34
TPSA52.60
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness1.31

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassChalcones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassLinear 1,3-diarylpropanoids
Chemical SubclassChalcones and dihydrochalcones

Reported in GR-MAPs Plants

Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (5)

  1. 10.1016/0031-9422(96)00134-3
  2. 10.1016/S0031-9422(00)80547-6
  3. 10.1016/S0031-9422(02)00337-0
  4. 10.1211/JPP.61.02.0017
  5. 10.1211/jpp/61.02.0017

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.