CNP0231114.0

Docosa-5,9-dienoic acid

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
0.89
Annotation Level
★ ★ ☆ ☆ ☆
Mol. Weight
336.30283
Mol. Formula
C22H40O2

Representations

Molecular details

COCONUT id
CNP0231114.0
Name
Docosa-5,9-dienoic acid
IUPAC name
docosa-5,9-dienoic acid
InChI
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h13-14,17-18H,2-12,15-16,19-21H2,1H3,(H,23,24)
InChIKey
ZHHICULNRUBVAX-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCCCCCCCCCCC=CCCC=CCCCC(=O)O
Murcko Framework
None
Synonyms
  • 118885-06-6
  • 5,9-Docosadienoic acid
  • DTXSID90712125

Chemical classification

NP Classification

References

Citations

No citations

Collections

Marine Natural Products

The Marine Natural Product (MNP) library was screened to identify potential inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for the COVID-19 pandemic. This research builds on previous experiences with SARS and MERS outbreaks, which highlighted the importance of developing targeted drugs against coronaviruses. While some existing medications are being considered for COVID-19 treatment, their efficacy remains unproven. The study employed various computational techniques, including pharmacophore modeling, molecular docking, and dynamics simulations, to analyze marine-derived natural compounds. This comprehensive approach resulted in the identification of several promising Mpro inhibitors from marine sources. The rigorous validation process applied to these compounds suggests a high likelihood of discovering bioactive substances that could potentially contribute to the development of new antiviral treatments for COVID-19. License: No license information provided

10.71606/coconut.cnpc0025

Molecular Properties

  • Mol. Formula : C22H40O2
  • Mol. Weight 336.30283
  • Total atom number : 64
  • Heavy atom number : 24
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 18
  • Minimal number of rings : 0
  • Formal Charge : 64
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.89
  • Alogp : 7.44
  • TopoPSA : 37.30
  • Fsp3 : 0.77
  • Hydrogen Bond Acceptor Count : 1
  • Hydrogen Bond Donor Count : 1
  • Lipinski Hydrogen Bond Acceptor Count : 1
  • Lipinski Hydrogen Bond Donor Count : 1
  • Lipinski RO5 Violations : 1
2D
Docosa-5,9-dienoic acid
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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