Methyl 3-(4-hydroxyphenyl)-2-methoxy-2-[(3-methyl-2-oxobutanoyl)amino]-3-oxopropanoate
| Internal ID | 539183d8-5cb5-4b36-ba54-74c36e644388 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl 3-(4-hydroxyphenyl)-2-methoxy-2-[(3-methyl-2-oxobutanoyl)amino]-3-oxopropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO7/c1-9(2)12(19)14(21)17-16(24-4,15(22)23-3)13(20)10-5-7-11(18)8-6-10/h5-9,18H,1-4H3,(H,17,21) |
| InChI Key | IDXJRCWPTXBTKD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19NO7 |
| Molecular Weight | 337.32 g/mol |
| Exact Mass | 337.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(4-hydroxyphenyl)-2-methoxy-2-[(3-methyl-2-oxobutanoyl)amino]-3-oxopropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-4-hydroxyphenyl-2-methoxy-2-3-methyl-2-oxobutanoylamino-3-oxopropanoate.jpg "2D Structure of Methyl 3-(4-hydroxyphenyl)-2-methoxy-2-[(3-methyl-2-oxobutanoyl)amino]-3-oxopropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8548 | 85.48% |
| Caco-2 | + | 0.6487 | 64.87% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7409 | 74.09% |
| P-glycoprotein inhibitior | - | 0.6579 | 65.79% |
| P-glycoprotein substrate | - | 0.7463 | 74.63% |
| CYP3A4 substrate | - | 0.5159 | 51.59% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.9488 | 94.88% |
| CYP2C9 inhibition | - | 0.9206 | 92.06% |
| CYP2C19 inhibition | - | 0.9705 | 97.05% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.9557 | 95.57% |
| CYP2C8 inhibition | + | 0.5926 | 59.26% |
| CYP inhibitory promiscuity | - | 0.9707 | 97.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7507 | 75.07% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.8694 | 86.94% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7721 | 77.21% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9559 | 95.59% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5099 | 50.99% |
| Acute Oral Toxicity (c) | III | 0.7615 | 76.15% |
| Estrogen receptor binding | + | 0.5364 | 53.64% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | - | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | - | 0.4806 | 48.06% |
| Aromatase binding | + | 0.5811 | 58.11% |
| PPAR gamma | - | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6808 | 68.08% |
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 | 92.51% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.28% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.80% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.72% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.09% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.62% | 94.73% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.07% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.37% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.93% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.70% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.85% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.78% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.65% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
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 | 162903032 |
| LOTUS | LTS0019847 |
| wikiData | Q104168692 |