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COCONUT Compound

5-Methoxycanthin-6-one

CNP0150848.0 · C15H10N2O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-Methoxycanthin-6-one
IUPAC Name3-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 IDCNP0150848.0
CAS15071-56-4
InChIKeyTXEFUSAHPIYZHD-UHFFFAOYSA-N
InChIInChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3
SMILESCOC1=CC2=NC=CC3=C2N(C1=O)C1=CC=CC=C31

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-likeness0.06

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 (17)

  1. 10.1002/JCCS.199300063
  2. 10.1016/0031-9422(90)89027-7
  3. 10.1016/0031-9422(94)85071-2
  4. 10.1016/S0305-1978(02)00074-1
  5. 10.1017/S174275840001345X
  6. 10.1021/JF901632J
  7. 10.1021/NP000260U
  8. 10.1021/NP030277N
  9. 10.1021/jf901632j
  10. 10.1021/np050250z
  11. 10.1021/np50027a014
  12. 10.1039/J39670002155
  13. 10.1055/S-0028-1097250
  14. 10.1055/S-2006-960941
  15. 10.1055/S-2007-969432
  16. 10.1135/CCCC19862232
  17. 10.1248/CPB.31.3198

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.