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COCONUT Compound

Murrayazoline

CNP0254937.1 · C23H25NO · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMurrayazoline
IUPAC Name(14~{R},17~{S},19~{S})-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1^{2,17}.0^{5,20}.0^{6,11}.0^{14,19}]henicosa-1(20),2,4,6,8,10-hexaene
COCONUT IDCNP0254937.1
CAS25488-37-3
InChIKeyYPSWCORASQDCJM-MFEFFIJZSA-N
InChIInChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m0/s1
SMILESCC1=C2O[C@@]3(C)CC[C@@H]4[C@H](C3)C2=C2C(=C1)C1=CC=CC=C1N2C4(C)C

Properties

Molecular FormulaC23H25NO
Molecular Weight331.46
Exact Mass331.19361
Log P (ALogP)5.89
TPSA14.16
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.50
NP-likeness1.76

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarbazole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassQuinolines and derivatives
Chemical SubclassBenzoquinolines

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya Koenigii” in COCONUT

References (7)

  1. 10.1016/0031-9422(92)83651-E
  2. 10.1016/0031-9422(96)00361-5
  3. 10.1021/NP000020E
  4. 10.1021/np000020e
  5. 10.1248/CPB.33.4132
  6. 10.1248/CPB.39.1668
  7. 10.1248/CPB.40.230

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.