|
Menu

COCONUT Compound

6-Demethoxytangeretin

CNP0165314.0 · C19H18O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name6-Demethoxytangeretin
IUPAC Name5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
COCONUT IDCNP0165314.0
CAS6601-66-7
InChIKeyDDGJUTBQQURRGE-UHFFFAOYSA-N
InChIInChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(OC)C=C(OC)C(OC)=C3O2)C=C1

Properties

Molecular FormulaC19H18O6
Molecular Weight342.35
Exact Mass342.11034
Log P (ALogP)3.49
TPSA67.13
H-Bond Donors / Acceptors0 / 6
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.71
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

Salvia officinalis as “Salvia officinalis” in COCONUT

References (11)

  1. 10.1016/0031-9422(95)00648-6
  2. 10.1016/J.CHROMA.2017.12.022
  3. 10.1016/J.FOODCHEM.2009.06.059
  4. 10.1016/J.JPBA.2019.03.056
  5. 10.1021/acs.jnatprod.6b00839
  6. 10.1248/CPB.28.717
  7. 10.1248/CPB.37.1092
  8. 10.1248/CPB.41.714
  9. 10.1248/CPB.49.1356
  10. 10.3390/MOLECULES22071114
  11. 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.