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COCONUT Compound

Isosinensetin

CNP0103410.0 · C20H20O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameIsosinensetin
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-chromen-4-one
COCONUT IDCNP0103410.0
CAS17290-70-9
InChIKeyUYCWETIUOAGWIL-UHFFFAOYSA-N
InChIInChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(OC)C=C(OC)C(OC)=C3O2)C=C1OC

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-likeness0.78

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (15)

  1. 10.1007/BF02975340
  2. 10.1016/0031-9422(75)85074-6
  3. 10.1016/J.BMC.2008.11.039
  4. 10.1016/J.FOODCHEM.2009.06.059
  5. 10.1016/S0305-1978(99)00065-4
  6. 10.1021/JF960110I
  7. 10.1021/NP50073A019
  8. 10.1055/S-2007-969310
  9. 10.1248/CPB.28.717
  10. 10.1248/CPB.37.1092
  11. 10.1248/CPB.39.945
  12. 10.1248/CPB.41.714
  13. 10.1248/CPB.49.1356
  14. 10.1590/S0103-50532003000300007
  15. 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.