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COCONUT Compound

Tryptanthrin

CNP0271812.0 · C15H8N2O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameTryptanthrin
IUPAC Nameindolo[2,1-b]quinazoline-6,12-dione
COCONUT IDCNP0271812.0
CAS13220-57-0
InChIKeyVQQVWGVXDIPORV-UHFFFAOYSA-N
InChIInChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
SMILESO=C1C2=CC=CC=C2N2C1=NC1=CC=CC=C1C2=O

Properties

Molecular FormulaC15H8N2O2
Molecular Weight248.24
Exact Mass248.05858
Log P (ALogP)1.93
TPSA51.96
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness0.03

Classification

NP PathwayAlkaloids
NP SuperclassAnthranilic acid alkaloids
NP ClassQuinazoline alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassDiazanaphthalenes
Chemical SubclassBenzodiazines

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (20)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/food.19880321030
  3. 10.1007/S12272-018-1020-8
  4. 10.1007/s12272-018-1020-8
  5. 10.1016/J.PHYTOCHEM.2009.04.019
  6. 10.1016/S0040-4020(01)96609-8
  7. 10.1021/NP3002833
  8. 10.1021/NP800064W
  9. 10.1021/acs.jnatprod.8b00567
  10. 10.1021/np3002833
  11. 10.1021/np800064w
  12. 10.1055/S-0028-1097245
  13. 10.1055/S-2001-15805
  14. 10.1055/S-2002-20252
  15. 10.1055/S-2003-39718
  16. 10.1248/CPB.46.886
  17. 10.1248/CPB.57.1089
  18. 10.1515/ZNC-1994-1-208
  19. 10.3987/COM-00-S(I)96
  20. 10.4268/CJCMM20100812

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.