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COCONUT Compound

Myosmine

CNP0187035.0 · C9H10N2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMyosmine
IUPAC Name3-(3,4-dihydro-2~{H}-pyrrol-5-yl)pyridine
COCONUT IDCNP0187035.0
CAS532-12-7
InChIKeyDPNGWXJMIILTBS-UHFFFAOYSA-N
InChIInChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
SMILESC1=CN=CC(C2=NCCC2)=C1

Properties

Molecular FormulaC9H10N2
Molecular Weight146.19
Exact Mass146.08440
Log P (ALogP)1.66
TPSA25.25
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness-0.79

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassPyridines and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum L.” in COCONUT

References (8)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/food.19880321030
  3. 10.1016/S0031-9422(00)82932-5
  4. 10.1016/S0031-9422(00)95286-5
  5. 10.1016/j.lfs.2005.09.009
  6. 10.1016/s0021-9673(00)81822-1
  7. 10.1016/s0031-9422(00)95286-5
  8. 10.1271/BBB1961.47.507

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.