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COCONUT Compound

11-Hydroxycanthin-6-one

CNP0314929.0 · C14H8N2O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name11-Hydroxycanthin-6-one
IUPAC Name11-hydroxy-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 IDCNP0314929.0
CAS75969-83-4
InChIKeyKXFAUPPCQVBDBN-UHFFFAOYSA-N
InChIInChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H
SMILESO=C1C=CC2=C3C(=CC=N2)C2=C(O)C=CC=C2N13

Properties

Molecular FormulaC14H8N2O2
Molecular Weight236.23
Exact Mass236.05858
Log P (ALogP)2.14
TPSA54.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.73

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 (8)

  1. 10.1016/0031-9422(90)89027-7
  2. 10.1016/0031-9422(94)85071-2
  3. 10.1016/0031-9422(95)00039-A
  4. 10.1016/S0031-9422(00)90609-5
  5. 10.1021/np50027a011
  6. 10.1021/np50045a007
  7. 10.1039/P19800001614
  8. 10.1248/CPB.42.1416

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.