methyl (Z)-3-(3,4-dihydroxyphenyl)-2-formamidoacrylate
| Internal ID | e6785e00-4ee4-4aef-96cc-748259164b59 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | methyl (Z)-3-(3,4-dihydroxyphenyl)-2-formamidoprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO5/c1-17-11(16)8(12-6-13)4-7-2-3-9(14)10(15)5-7/h2-6,14-15H,1H3,(H,12,13)/b8-4- |
| InChI Key | FHRYFVKKDRFMLY-YWEYNIOJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H11NO5 |
| Molecular Weight | 237.21 g/mol |
| Exact Mass | 237.06372245 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 2069197-55-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9365 | 93.65% |
| Caco-2 | + | 0.5419 | 54.19% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7906 | 79.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9613 | 96.13% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.8889 | 88.89% |
| CYP3A4 substrate | - | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.8977 | 89.77% |
| CYP2C9 inhibition | - | 0.7717 | 77.17% |
| CYP2C19 inhibition | - | 0.9315 | 93.15% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.8607 | 86.07% |
| CYP2C8 inhibition | - | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7198 | 71.98% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.5764 | 57.64% |
| Skin irritation | - | 0.7920 | 79.20% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6126 | 61.26% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5096 | 50.96% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4923 | 49.23% |
| Acute Oral Toxicity (c) | III | 0.5052 | 50.52% |
| Estrogen receptor binding | + | 0.7164 | 71.64% |
| Androgen receptor binding | + | 0.5609 | 56.09% |
| Thyroid receptor binding | - | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.7080 | 70.80% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | - | 0.6550 | 65.50% |
| Honey bee toxicity | - | 0.9008 | 90.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9227 | 92.27% |
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 | 98.08% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.49% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.26% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.41% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.24% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.58% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.28% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.89% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.78% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.49% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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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| PubChem | 139583505 |
| LOTUS | LTS0261879 |
| wikiData | Q75063307 |