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COCONUT Compound
FSL0569
CNP0528342.1 · C19H19N7O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | FSL0569 |
|---|---|
| IUPAC Name | (2~{S})-2-[[4-[(4-hydroxy-2-imino-1~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| COCONUT ID | CNP0528342.1 |
| InChIKey | OVBPIULPVIDEAO-LBPRGKRZSA-N |
| InChI | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 |
| SMILES | N=C1N=C(O)C2=NC(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)=CN=C2N1 |
Properties
| Molecular Formula | C19H19N7O6 |
|---|---|
| Molecular Weight | 441.40 |
| Exact Mass | 441.13968 |
| Log P (ALogP) | 0.20 |
| TPSA | 214.27 |
| H-Bond Donors / Acceptors | 7 / 9 |
| Rotatable Bonds | 9 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.24 |
| NP-likeness | -0.48 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Pseudoalkaloids |
| NP Class | pteridine alkaloids |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Carboxylic acids and derivatives |
| Chemical Subclass | Amino acids, peptides, and analogues |
Reported in GR-MAPs Plants
| Papaver somniferum | as “Papaver somniferum” in COCONUT |
|---|---|
| Ocimum basilicum | as “Ocimum basilicum” in COCONUT |
| Foeniculum vulgare | as “Foeniculum vulgare” in COCONUT |
| Mentha piperita | as “Mentha X piperita” in COCONUT |
| Daucus carota | as “Daucus carota” in COCONUT |
| Rosmarinus officinalis | as “Rosmarinus officinalis” in COCONUT |
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
| Origanum vulgare | as “Origanum vulgare” in COCONUT |
| Crocus sativus | as “Crocus sativus” in COCONUT |
| Oryza sativa | as “Oryza sativa” in COCONUT |
| Solanum lycopersicum | as “Solanum lycopersicum” in COCONUT |
References (10)
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.