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COCONUT Compound

Betonicine

CNP0115471.3 · C7H13NO3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBetonicine
IUPAC Name(2~{S},4~{R})-4-hydroxy-1,1-dimethyl-pyrrolidin-1-ium-2-carboxylate
COCONUT IDCNP0115471.3
CAS515-25-3
InChIKeyMUNWAHDYFVYIKH-RITPCOANSA-N
InChIInChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
SMILESC[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]

Properties

Molecular FormulaC7H13NO3
Molecular Weight159.18
Exact Mass159.08954
Log P (ALogP)-2.05
TPSA60.36
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.45
NP-likeness1.74

Classification

NP PathwayAlkaloids
NP SuperclassOrnithine alkaloids
NP ClassPyrrolidine alkaloids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Nepeta cataria as “Nepeta cataria” in COCONUT

References (6)

  1. 10.1007/BF02908196
  2. 10.1016/S0031-9422(96)00669-3
  3. 10.1016/s0031-9422(00)82501-7
  4. 10.1016/s0031-9422(96)00669-3
  5. 10.1039/np9860300001
  6. 10.1055/S-2006-961522

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.