[8-benzyl-3-[(3-hydroxy-4-methoxy-pyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
| Internal ID | dc394408-8276-41e9-bda9-de17f1fa2a8c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C |
| InChI | InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5- |
| InChI Key | NRCFYQYMBDTOBT-WCSRMQSCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30N2O9 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.19513054 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 3.80 |
| 3-[(3-Hydroxy-4-methoxy(2-pyridyl))carbonylamino]-6-methyl-4,9-dioxo-8-benzyl-1,5-dioxonan-7-yl (2Z)-2-methylbut-2-enoate |
![2D Structure of [8-benzyl-3-[(3-hydroxy-4-methoxy-pyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a2881ba0-8736-11ee-8352-250526463084.jpg "2D Structure of [8-benzyl-3-[(3-hydroxy-4-methoxy-pyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.99% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.75% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.87% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.05% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.53% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.16% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.63% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.59% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.42% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.22% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.68% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.64% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.02% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6474917 |
| LOTUS | LTS0185334 |
| wikiData | Q105184343 |