Methyl 2-[[5-[hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate
| Internal ID | 9bb9c7b0-3251-4310-8b7a-b946f9d30b53 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl 2-[[5-[hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9,15,20H,10H2,1H3,(H,18,21) |
| InChI Key | XXQAXZOFXMDOAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16N2O4 |
| Molecular Weight | 300.31 g/mol |
| Exact Mass | 300.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[5-[hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-5-hydroxyphenylmethylpyridine-2-carbonylaminoacetate.jpg "2D Structure of Methyl 2-[[5-[hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7536 | 75.36% |
| Caco-2 | - | 0.8058 | 80.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8376 | 83.76% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein inhibitior | - | 0.7973 | 79.73% |
| P-glycoprotein substrate | - | 0.7143 | 71.43% |
| CYP3A4 substrate | - | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.8079 | 80.79% |
| CYP2C9 inhibition | - | 0.8105 | 81.05% |
| CYP2C19 inhibition | - | 0.8853 | 88.53% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.7972 | 79.72% |
| CYP2C8 inhibition | - | 0.7530 | 75.30% |
| CYP inhibitory promiscuity | - | 0.7689 | 76.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8226 | 82.26% |
| Carcinogenicity (trinary) | Non-required | 0.6728 | 67.28% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9800 | 98.00% |
| Skin irritation | - | 0.8244 | 82.44% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9394 | 93.94% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6972 | 69.72% |
| Acute Oral Toxicity (c) | III | 0.7120 | 71.20% |
| Estrogen receptor binding | + | 0.6460 | 64.60% |
| Androgen receptor binding | - | 0.7326 | 73.26% |
| Thyroid receptor binding | + | 0.6284 | 62.84% |
| Glucocorticoid receptor binding | + | 0.7019 | 70.19% |
| Aromatase binding | + | 0.6946 | 69.46% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8571 | 85.71% |
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 | 98.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.23% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.13% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.83% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.00% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.78% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.56% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.93% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.11% | 81.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.02% | 93.81% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.86% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.61% | 94.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.56% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21588171 |
| LOTUS | LTS0259325 |
| wikiData | Q104201431 |