6-Benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide
| Internal ID | 7a9b9902-cc3f-47d9-8554-eb47c963927b |
| Taxonomy | Phenylpropanoids and polyketides > Kavalactones |
| IUPAC Name | 6-benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32) |
| InChI Key | CPVCVIXCXKPURM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H24N2O5 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 98.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-Benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/6-benzyl-1-1-4-methoxy-6-oxopyran-2-yl-2-phenylethyl-4-oxopyridine-3-carboxamide.jpg "2D Structure of 6-Benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8789 | 87.89% |
| Caco-2 | - | 0.5360 | 53.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5680 | 56.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | + | 0.8490 | 84.90% |
| P-glycoprotein substrate | - | 0.5772 | 57.72% |
| CYP3A4 substrate | + | 0.5334 | 53.34% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | + | 0.5883 | 58.83% |
| CYP2C9 inhibition | - | 0.5941 | 59.41% |
| CYP2C19 inhibition | + | 0.5393 | 53.93% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | + | 0.5559 | 55.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.8554 | 85.54% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.6024 | 60.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7904 | 79.04% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.9283 | 92.83% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8219 | 82.19% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.8109 | 81.09% |
| Thyroid receptor binding | - | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.6778 | 67.78% |
| Aromatase binding | - | 0.6328 | 63.28% |
| PPAR gamma | + | 0.7448 | 74.48% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4258 | 42.58% |
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 | 98.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.95% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.61% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.53% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.19% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.93% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.45% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.31% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.21% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.44% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.43% | 93.00% |
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 | 21778423 |
| LOTUS | LTS0264757 |
| wikiData | Q103817935 |