|
Menu

COCONUT Compound

CNP0275201.1

CNP0275201.1 · C20H18O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0275201.1
InChIKeyMEADLGUPYQNUNF-BIIKFXOESA-N
InChIInChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17(24)18-19(25)15(10-26-20(14)18)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+
SMILESC/C(=C\CC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O)CO

Properties

Molecular FormulaC20H18O6
Molecular Weight354.36
Exact Mass354.11034
Log P (ALogP)3.06
TPSA111.13
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness2.04

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (4)

  1. 10.1016/J.PHYTOCHEM.2004.02.011
  2. 10.1016/j.phytochem.2004.02.011
  3. 10.1248/YAKUSHI.123.619
  4. 10.3987/COM-89-4998

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.