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COCONUT Compound

agmatine

CNP0307539.0 · C5H14N4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameagmatine
IUPAC Name2-(4-aminobutyl)guanidine
COCONUT IDCNP0307539.0
CAS306-60-5
InChIKeyQYPPJABKJHAVHS-UHFFFAOYSA-N
InChIInChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
SMILESNCCCCN=C(N)N

Properties

Molecular FormulaC5H14N4
Molecular Weight130.19
Exact Mass130.12185
Log P (ALogP)-1.00
TPSA90.42
H-Bond Donors / Acceptors3 / 2
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.26
NP-likeness1.46

Classification

NP PathwayAlkaloids
NP SuperclassOrnithine alkaloids
NP ClassPolyamines
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassGuanidines

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT

References (21)

  1. 10.1007/S00299-017-2236-7
  2. 10.1007/S11306-012-0464-Y
  3. 10.1007/S11306-016-1051-4
  4. 10.1016/0031-9422(74)85020-X
  5. 10.1016/0031-9422(90)85449-P
  6. 10.1016/0031-9422(90)85450-T
  7. 10.1016/0031-9422(91)83201-U
  8. 10.1016/0305-0491(91)90393-R
  9. 10.1016/J.POSTHARVBIO.2013.11.004
  10. 10.1016/S0031-9422(99)00191-0
  11. 10.1016/S0960-894X(99)00569-7
  12. 10.1021/JF60216A038
  13. 10.1021/JM001017V
  14. 10.1038/MSB.2011.65
  15. 10.1038/NBT.2488
  16. 10.1093/pcp/pcn183
  17. 10.1139/B97-175
  18. 10.1248/YAKUSHI1947.95.11_1388
  19. 10.1515/BCHM2.1960.322.1.198
  20. 10.3389/FMOLB.2018.00096
  21. 10.3390/METABO4030599

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.