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COCONUT Compound

CNP0242452.2

CNP0242452.2 · C22H42O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0242452.2
InChIKeyDPUOLQHDNGRHBS-MDZDMXLPSA-N
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O

Properties

Molecular FormulaC22H42O2
Molecular Weight338.58
Exact Mass338.31848
Log P (ALogP)7.67
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds19
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.19
NP-likeness0.72

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassUnsaturated fatty acids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Terminalia chebula as “Terminalia chebula” in COCONUT

References (2)

  1. 10.1016/0031-9422(96)00236-1
  2. 10.1016/s0031-9422(00)86796-5

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.