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COCONUT Compound

Harman

CNP0286996.0 · C12H10N2 · View on COCONUT ↗

2D Structure

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Identifiers

NameHarman
IUPAC Name1-methyl-9~{H}-pyrido[3,4-b]indole
COCONUT IDCNP0286996.0
CAS486-84-0, 21655-84-5
InChIKeyPSFDQSOCUJVVGF-UHFFFAOYSA-N
InChIInChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
SMILESCC1=NC=CC2=C1NC1=CC=CC=C12

Properties

Molecular FormulaC12H10N2
Molecular Weight182.23
Exact Mass182.08440
Log P (ALogP)3.02
TPSA28.68
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness0.31

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarboline alkaloids
Chemical SuperclassAlkaloids and derivatives
Chemical ClassHarmala alkaloids
Chemical SubclassHarmala alkaloids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Crocus sativus as “Crocus sativus; Crocus sativus L.” in COCONUT

References (52)

  1. 10.1002/(SICI)1099-1565(199803/04)9:2<63::AID-PCA388>3.0.CO;2-9
  2. 10.1002/(SICI)1099-1565(199909/10)10:5<247::AID-PCA465>3.0.CO;2-9
  3. 10.1002/9780470744307.gat218
  4. 10.1002/PTR.1025
  5. 10.1007/BF00636558
  6. 10.1007/BF02856497
  7. 10.1007/BF02884768
  8. 10.1007/BF02974058
  9. 10.1007/S11306-016-1051-4
  10. 10.1016/0031-9422(75)85246-0
  11. 10.1016/0031-9422(83)83056-8
  12. 10.1016/0378-8741(86)90109-1
  13. 10.1016/J.FITOTE.2010.04.004
  14. 10.1016/S0021-9673(01)91507-9
  15. 10.1016/S0031-9422(00)82825-3
  16. 10.1016/S0031-9422(00)83601-8
  17. 10.1016/S0031-9422(97)00513-X
  18. 10.1016/S0031-9422(98)00492-0
  19. 10.1016/S0040-4020(01)81308-9
  20. 10.1016/S0040-4039(00)95021-4
  21. 10.1016/j.fitote.2010.04.004
  22. 10.1021/JA01626A088
  23. 10.1021/NP000126+
  24. 10.1021/NP0101189
  25. 10.1021/NP0302854
  26. 10.1021/NP060156Y
  27. 10.1021/NP50020A008
  28. 10.1021/NP50051A026
  29. 10.1021/NP50076A023
  30. 10.1039/np9880500613
  31. 10.1055/S-0028-1097789
  32. 10.1055/S-0028-1099570
  33. 10.1055/S-2007-969715
  34. 10.1076/PHBI.41.2.100.14244
  35. 10.1080/13880200490505618
  36. 10.1080/14786419.2011.560575
  37. 10.1081/JLC-100105957
  38. 10.1081/jlc-100105957
  39. 10.1104/PP.69.2.400
  40. 10.1111/J.1751-0813.1992.TB07502.X

Showing 40 of 52. See all references on COCONUT.

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.