methyl 2-[hydroxy-[(2E)-2-hydroxyiminopropanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate
| Internal ID | 64608f12-d4a0-41d7-9d4f-954131c9245e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | methyl 2-[hydroxy-[(2E)-2-hydroxyiminopropanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC(C(=O)OC)N(C(=O)C(=NO)C)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)CC(C(=O)OC)N(C(=O)/C(=N/O)/C)O)C |
| InChI | InChI=1S/C18H24N2O6/c1-12(2)9-10-26-15-7-5-14(6-8-15)11-16(18(22)25-4)20(24)17(21)13(3)19-23/h5-9,16,23-24H,10-11H2,1-4H3/b19-13+ |
| InChI Key | RCHYEYQIAQKMMP-CPNJWEJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H24N2O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.16343649 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl 2-[hydroxy-[(2E)-2-hydroxyiminopropanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-hydroxy-2e-2-hydroxyiminopropanoylamino-3-4-3-methylbut-2-enoxyphenylpropanoate.jpg "2D Structure of methyl 2-[hydroxy-[(2E)-2-hydroxyiminopropanoyl]amino]-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9000 | 90.00% |
| Caco-2 | + | 0.5972 | 59.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7625 | 76.25% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8811 | 88.11% |
| P-glycoprotein inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein substrate | - | 0.7797 | 77.97% |
| CYP3A4 substrate | + | 0.5928 | 59.28% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.7281 | 72.81% |
| CYP2C9 inhibition | - | 0.7399 | 73.99% |
| CYP2C19 inhibition | - | 0.6928 | 69.28% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.7718 | 77.18% |
| CYP2C8 inhibition | - | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.9193 | 91.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6318 | 63.18% |
| Carcinogenicity (trinary) | Non-required | 0.4924 | 49.24% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4843 | 48.43% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5360 | 53.60% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6553 | 65.53% |
| Nephrotoxicity | + | 0.4627 | 46.27% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.8487 | 84.87% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | + | 0.6700 | 67.00% |
| Glucocorticoid receptor binding | + | 0.6293 | 62.93% |
| Aromatase binding | + | 0.6946 | 69.46% |
| PPAR gamma | + | 0.7010 | 70.10% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 | 96.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.78% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.28% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.83% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.07% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.88% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.35% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.29% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.94% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.38% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.03% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.75% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 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 | 145951121 |
| LOTUS | LTS0003141 |
| wikiData | Q105233636 |