3-(4-hydroxyphenyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethenyl]prop-2-enamide
| Internal ID | dbef7367-160b-4bb6-a6db-63b236d6e702 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | 3-(4-hydroxyphenyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethenyl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19NO4/c1-23-17-9-5-14(6-10-17)11-12-20-19(22)18(24-2)13-15-3-7-16(21)8-4-15/h3-13,21H,1-2H3,(H,20,22) |
| InChI Key | UTKOJODVAGSUTD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-(4-hydroxyphenyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethenyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxyphenyl-2-methoxy-n-2-4-methoxyphenylethenylprop-2-enamide.jpg "2D Structure of 3-(4-hydroxyphenyl)-2-methoxy-N-[2-(4-methoxyphenyl)ethenyl]prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7729 | 77.29% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6871 | 68.71% |
| P-glycoprotein inhibitior | - | 0.4850 | 48.50% |
| P-glycoprotein substrate | - | 0.8946 | 89.46% |
| CYP3A4 substrate | + | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8186 | 81.86% |
| CYP3A4 inhibition | + | 0.6466 | 64.66% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.7076 | 70.76% |
| CYP2C8 inhibition | + | 0.4750 | 47.50% |
| CYP inhibitory promiscuity | + | 0.5480 | 54.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7132 | 71.32% |
| Carcinogenicity (trinary) | Non-required | 0.5088 | 50.88% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.5817 | 58.17% |
| Skin irritation | - | 0.8490 | 84.90% |
| Skin corrosion | - | 0.9812 | 98.12% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6478 | 64.78% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | + | 0.8424 | 84.24% |
| Androgen receptor binding | + | 0.8360 | 83.60% |
| Thyroid receptor binding | + | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | + | 0.7538 | 75.38% |
| Aromatase binding | + | 0.7847 | 78.47% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.9250 | 92.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8719 | 87.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.33% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.91% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.80% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.57% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.53% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74931435 |
| LOTUS | LTS0178360 |
| wikiData | Q105278854 |