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COCONUT Compound

Murrayaquinone A

CNP0255182.0 · C13H9NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMurrayaquinone A
IUPAC Name3-methyl-9~{H}-carbazole-1,4-dione
COCONUT IDCNP0255182.0
CAS100108-66-5
InChIKeyXJTABSPWPMYLQX-UHFFFAOYSA-N
InChIInChI=1S/C13H9NO2/c1-7-6-10(15)12-11(13(7)16)8-4-2-3-5-9(8)14-12/h2-6,14H,1H3
SMILESCC1=CC(=O)C2=C(C1=O)C1=CC=CC=C1N2

Properties

Molecular FormulaC13H9NO2
Molecular Weight211.22
Exact Mass211.06333
Log P (ALogP)2.49
TPSA49.93
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness1.35

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarbazole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassCarbazoles

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT

References (7)

  1. 10.1016/0014-2999(89)90825-X
  2. 10.1021/NP000020E
  3. 10.1021/np000020e
  4. 10.1248/CPB.31.4202
  5. 10.1248/CPB.33.4132
  6. 10.1248/CPB.41.2096
  7. 10.3987/R-1983-07-1267

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.