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COCONUT Compound

9-Methoxycanthin-6-one

CNP0191969.0 · C15H10N2O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name9-Methoxycanthin-6-one
IUPAC Name13-methoxy-1,6-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
COCONUT IDCNP0191969.0
CAS74991-91-6
InChIKeyOWCRARVHWCCRAG-UHFFFAOYSA-N
InChIInChI=1S/C15H10N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3
SMILESCOC1=CC=C2C3=CC=NC4=C3N(C(=O)C=C4)C2=C1

Properties

Molecular FormulaC15H10N2O2
Molecular Weight250.26
Exact Mass250.07423
Log P (ALogP)2.45
TPSA43.60
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness0.27

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarboline alkaloids
Chemical SuperclassAlkaloids and derivatives
Chemical ClassIndolonaphthyridine alkaloids
Chemical SubclassIndolonaphthyridine alkaloids

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (21)

  1. 10.1002/CHIN.200422186
  2. 10.1002/PTR.1642
  3. 10.1007/978-1-60327-287-2_29
  4. 10.1016/0031-9422(92)83309-M
  5. 10.1016/J.BMC.2003.11.017
  6. 10.1016/J.JEP.2004.02.025
  7. 10.1016/S0031-9422(00)00363-0
  8. 10.1016/S0031-9422(00)81981-0
  9. 10.1016/S0031-9422(00)90609-5
  10. 10.1016/S0040-4039(00)86970-1
  11. 10.1021/NP030277N
  12. 10.1021/NP400701K
  13. 10.1021/NP50026A016
  14. 10.1021/NP50077A020
  15. 10.1021/np030277n
  16. 10.1021/np400701k
  17. 10.1021/np50077a020
  18. 10.1055/S-2002-26745
  19. 10.1055/S-2002-26751
  20. 10.1080/14786419.2015.1056187
  21. 10.1248/CPB.51.1301

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.