Methyl 4-[[6-benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate
| Internal ID | bd1de2e7-0ee9-4346-90ca-a2e7eef8164c |
| Taxonomy | Phenylpropanoids and polyketides > Kavalactones |
| IUPAC Name | methyl 4-[[6-benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate |
| SMILES (Canonical) | CC(CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)C(CC3=CC=CC=C3)C4=CC(=CC(=O)O4)OC)C(=O)OC |
| SMILES (Isomeric) | CC(CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)C(CC3=CC=CC=C3)C4=CC(=CC(=O)O4)OC)C(=O)OC |
| InChI | InChI=1S/C33H32N2O8/c1-21(33(40)42-3)14-30(37)34-32(39)26-20-35(24(17-28(26)36)15-22-10-6-4-7-11-22)27(16-23-12-8-5-9-13-23)29-18-25(41-2)19-31(38)43-29/h4-13,17-21,27H,14-16H2,1-3H3,(H,34,37,39) |
| InChI Key | JPEFGJBPMMMOHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H32N2O8 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.21586598 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[[6-benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/fda92b50-8549-11ee-89f1-2313db09f878.jpg "2D Structure of Methyl 4-[[6-benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carbonyl]amino]-2-methyl-4-oxobutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.34% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.99% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.47% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.85% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.41% | 99.15% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.11% | 93.04% |
| CHEMBL4531 | P17931 | Galectin-3 | 85.81% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.91% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.69% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.22% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.79% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.29% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.03% | 83.82% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.01% | 91.65% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163064058 |
| LOTUS | LTS0112693 |
| wikiData | Q104169753 |