|
Menu

COCONUT Compound

CNP0287938.1

CNP0287938.1 · C25H28O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0287938.1
InChIKeyCBGDCCSHOGQUSW-MDWZMJQESA-N
InChIInChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+
SMILESCC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C(CC=C(C)C)=C2O)=CC=C1O

Properties

Molecular FormulaC25H28O4
Molecular Weight392.50
Exact Mass392.19876
Log P (ALogP)5.72
TPSA77.76
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.32
NP-likeness1.31

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 (11)

  1. 10.1002/CBDV.200900326
  2. 10.1007/S11418-006-0048-0
  3. 10.1007/S11418-008-0226-3
  4. 10.1016/J.BMC.2017.05.009
  5. 10.1016/J.BMCL.2010.11.016
  6. 10.1016/J.PHYTOCHEM.2006.09.017
  7. 10.1016/S0031-9422(00)94793-9
  8. 10.1021/ACS.JNATPROD.6B00783
  9. 10.1248/CPB.44.1218
  10. 10.1590/S0103-50532002000200023
  11. 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.