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COCONUT Compound

CNP0268604.1

CNP0268604.1 · C25H26O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0268604.1
InChIKeyWRNYEZGVIHDIGH-YRNVUSSQSA-N
InChIInChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+
SMILESCC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C3OC(C)(C)C=CC3=C2O)=CC=C1O

Properties

Molecular FormulaC25H26O4
Molecular Weight390.48
Exact Mass390.18311
Log P (ALogP)5.69
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.39
NP-likeness2.12

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassChalcones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (4)

  1. 10.1016/S0031-9422(98)00389-6
  2. 10.1021/ACS.JNATPROD.6B00783
  3. 10.1021/acs.jnatprod.6b00783
  4. 10.3987/COM-94-6938

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.