Ethyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate
| Internal ID | bc3045e1-7ace-4367-849e-b3a9983e8d4e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | ethyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18N2O6/c1-3-22-14(21)11(8(2)18)16-13(20)9-5-4-6-10(12(9)19)15-7-17/h4-8,11,18-19H,3H2,1-2H3,(H,15,17)(H,16,20) |
| InChI Key | RXPVGQMHHCYAKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18N2O6 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.11648630 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Ethyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ethyl-2-3-formamido-2-hydroxybenzoylamino-3-hydroxybutanoate.jpg "2D Structure of Ethyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6265 | 62.65% |
| Caco-2 | - | 0.5694 | 56.94% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8843 | 88.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8030 | 80.30% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8353 | 83.53% |
| P-glycoprotein inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein substrate | - | 0.7135 | 71.35% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.6264 | 62.64% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.8040 | 80.40% |
| CYP2C19 inhibition | - | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.6963 | 69.63% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.8805 | 88.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7392 | 73.92% |
| Carcinogenicity (trinary) | Non-required | 0.7943 | 79.43% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | - | 0.8533 | 85.33% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7746 | 77.46% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5193 | 51.93% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6308 | 63.08% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.7556 | 75.56% |
| Estrogen receptor binding | - | 0.6203 | 62.03% |
| Androgen receptor binding | - | 0.6102 | 61.02% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.5840 | 58.40% |
| Aromatase binding | - | 0.5842 | 58.42% |
| PPAR gamma | - | 0.5729 | 57.29% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9439 | 94.39% |
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 | 97.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.79% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.26% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.98% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.70% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.89% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.64% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.31% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.74% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.33% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.68% | 93.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.53% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.33% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.08% | 97.50% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.93% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162847826 |
| LOTUS | LTS0144031 |
| wikiData | Q104197041 |