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COCONUT Compound

53350-26-8

CNP0278585.0 · C20H20O7 · View on COCONUT ↗

2D Structure

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Identifiers

Name53350-26-8
IUPAC Name5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
COCONUT IDCNP0278585.0
InChIKeyGIKVSFNAEBQLGB-UHFFFAOYSA-N
InChIInChI=1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3
SMILESCOC1=CC(OC)=C2C(=O)C=C(C3=CC(OC)=C(OC)C(OC)=C3)OC2=C1

Properties

Molecular FormulaC20H20O7
Molecular Weight372.37
Exact Mass372.12090
Log P (ALogP)3.50
TPSA76.36
H-Bond Donors / Acceptors0 / 7
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.66
NP-likeness0.74

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (9)

  1. 10.1016/S0031-9422(00)00248-X
  2. 10.1016/S0031-9422(96)00729-7
  3. 10.1016/S0031-9422(96)00853-9
  4. 10.1016/s0031-9422(96)00853-9
  5. 10.1039/c2ay25242b
  6. 10.1248/CPB.32.166
  7. 10.1248/CPB.37.119
  8. 10.1590/S0102-695X2009000100002
  9. 10.5935/0103-5053.19930018

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.