|
Menu

COCONUT Compound

Dimethyl allyl xanthyletin

CNP0246105.0 · C19H20O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameDimethyl allyl xanthyletin
IUPAC Name7-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
COCONUT IDCNP0246105.0
InChIKeyDWYNSYAYGXNRPD-UHFFFAOYSA-N
InChIInChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3
SMILESC=CC(C)(C)C1=CC2=CC3=C(C=C2OC1=O)OC(C)(C)C=C3

Properties

Molecular FormulaC19H20O3
Molecular Weight296.37
Exact Mass296.14124
Log P (ALogP)4.44
TPSA39.44
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.36

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassPyranocoumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassPyranocoumarins

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT

References (3)

  1. 10.1016/J.PHYTOCHEM.2004.12.028
  2. 10.1016/S0031-9422(00)80360-X
  3. 10.1016/j.phytochem.2004.12.028

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.