|
Menu

COCONUT Compound

Chelidonic acid

CNP0357489.0 · C7H4O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameChelidonic acid
IUPAC Name4-oxopyran-2,6-dicarboxylic acid
COCONUT IDCNP0357489.0
CAS99-32-1
InChIKeyPBAYDYUZOSNJGU-UHFFFAOYSA-N
InChIInChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
SMILESO=C(O)C1=CC(=O)C=C(C(=O)O)O1

Properties

Molecular FormulaC7H4O6
Molecular Weight184.10
Exact Mass184.00079
Log P (ALogP)0.04
TPSA104.81
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness0.51

Classification

NP PathwayPolyketides
NP Superclass
NP Class
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyrans
Chemical SubclassPyranones and derivatives

Reported in GR-MAPs Plants

Asparagus racemosus as “Asparagus racemosus” in COCONUT

References (7)

  1. 10.1002/ARDP.19202580209
  2. 10.1002/CBER.19020350103
  3. 10.1002/JLCR.2590110404
  4. 10.1002/pca.2522
  5. 10.1016/J.PHYMED.2014.07.012
  6. 10.1016/S0031-9422(00)00496-9
  7. 10.1071/BI9650437

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.