N-[2-(1H-Imidazole-4-yl)ethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide
| Internal ID | b80239d0-55c2-45bb-bba1-9ba5b8442e66 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CN=CN2)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CN=CN2)O |
| InChI | InChI=1S/C15H17N3O3/c1-21-14-8-11(2-4-13(14)19)3-5-15(20)17-7-6-12-9-16-10-18-12/h2-5,8-10,19H,6-7H2,1H3,(H,16,18)(H,17,20)/b5-3+ |
| InChI Key | PRYHMNORORTDOL-HWKANZROSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C15H17N3O3 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 87.20 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[2-(1H-Imidazole-4-yl)ethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-1h-imidazole-4-ylethyl-3-3-methoxy-4-hydroxyphenylpropenamide.jpg "2D Structure of N-[2-(1H-Imidazole-4-yl)ethyl]-3-(3-methoxy-4-hydroxyphenyl)propenamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6058 | 60.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6572 | 65.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8130 | 81.30% |
| P-glycoprotein inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein substrate | - | 0.5163 | 51.63% |
| CYP3A4 substrate | + | 0.5300 | 53.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | + | 0.5577 | 55.77% |
| CYP2C9 inhibition | - | 0.6317 | 63.17% |
| CYP2C19 inhibition | - | 0.7674 | 76.74% |
| CYP2D6 inhibition | - | 0.7569 | 75.69% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.8926 | 89.26% |
| CYP inhibitory promiscuity | + | 0.5712 | 57.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6321 | 63.21% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4222 | 42.22% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8901 | 89.01% |
| Acute Oral Toxicity (c) | III | 0.6652 | 66.52% |
| Estrogen receptor binding | + | 0.8768 | 87.68% |
| Androgen receptor binding | + | 0.6607 | 66.07% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | - | 0.5724 | 57.24% |
| Aromatase binding | + | 0.7545 | 75.45% |
| PPAR gamma | + | 0.5831 | 58.31% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8749 | 87.49% |
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 | 98.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.11% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.14% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.70% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.35% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.15% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.86% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.44% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.02% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.77% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.72% | 85.31% |
| CHEMBL3194 | P02766 | Transthyretin | 82.31% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.89% | 96.90% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.36% | 88.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.09% | 92.29% |
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 | 10401784 |
| LOTUS | LTS0116156 |
| wikiData | Q105214000 |