N-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide
| Internal ID | 6c90a4d2-690a-4a2d-b6bd-bc32d14158a5 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | N-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO5/c1-24-16-7-4-14(5-8-16)10-17(21-13-22)18(23)11-15-6-9-19(25-2)20(12-15)26-3/h4-9,12-13,17H,10-11H2,1-3H3,(H,21,22) |
| InChI Key | BZHZHBJDEXREKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23NO5 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 73.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-4-34-dimethoxyphenyl-1-4-methoxyphenyl-3-oxobutan-2-ylformamide.jpg "2D Structure of N-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-oxobutan-2-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5273 | 52.73% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7751 | 77.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8445 | 84.45% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8734 | 87.34% |
| P-glycoprotein inhibitior | + | 0.8240 | 82.40% |
| P-glycoprotein substrate | - | 0.6768 | 67.68% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | + | 0.8283 | 82.83% |
| CYP2C9 inhibition | - | 0.8417 | 84.17% |
| CYP2C19 inhibition | - | 0.5787 | 57.87% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | + | 0.5939 | 59.39% |
| CYP2C8 inhibition | + | 0.5557 | 55.57% |
| CYP inhibitory promiscuity | + | 0.6118 | 61.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8318 | 83.18% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | - | 0.8549 | 85.49% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8399 | 83.99% |
| Micronuclear | + | 0.7018 | 70.18% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.6983 | 69.83% |
| Estrogen receptor binding | + | 0.7749 | 77.49% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6551 | 65.51% |
| Glucocorticoid receptor binding | + | 0.6456 | 64.56% |
| Aromatase binding | - | 0.4911 | 49.11% |
| PPAR gamma | + | 0.7695 | 76.95% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8929 | 89.29% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.13% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.59% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.10% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.47% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 87.29% | 87.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.11% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.05% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.84% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.60% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.08% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.32% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.16% | 95.89% |
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 | 162814947 |
| LOTUS | LTS0140100 |
| wikiData | Q103817174 |