Ethyl 2-[hydroxy-(2-hydroxyimino-3-methylpentanoyl)amino]-3-methylpentanoate
| Internal ID | 0e770f76-0223-4e31-ba5f-089972d4abbc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | ethyl 2-[hydroxy-(2-hydroxyimino-3-methylpentanoyl)amino]-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H26N2O5/c1-6-9(4)11(15-19)13(17)16(20)12(10(5)7-2)14(18)21-8-3/h9-10,12,19-20H,6-8H2,1-5H3 |
| InChI Key | FLPLKVHLPJZQBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H26N2O5 |
| Molecular Weight | 302.37 g/mol |
| Exact Mass | 302.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Ethyl 2-[hydroxy-(2-hydroxyimino-3-methylpentanoyl)amino]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ethyl-2-hydroxy-2-hydroxyimino-3-methylpentanoylamino-3-methylpentanoate.jpg "2D Structure of Ethyl 2-[hydroxy-(2-hydroxyimino-3-methylpentanoyl)amino]-3-methylpentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6075 | 60.75% |
| Caco-2 | + | 0.6955 | 69.55% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7372 | 73.72% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9020 | 90.20% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | - | 0.8105 | 81.05% |
| P-glycoprotein substrate | - | 0.9155 | 91.55% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | - | 0.7847 | 78.47% |
| CYP2C9 inhibition | - | 0.8324 | 83.24% |
| CYP2C19 inhibition | - | 0.7451 | 74.51% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.8167 | 81.67% |
| CYP2C8 inhibition | - | 0.9417 | 94.17% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.4845 | 48.45% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.8139 | 81.39% |
| Skin irritation | - | 0.6846 | 68.46% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.5745 | 57.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5515 | 55.15% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5466 | 54.66% |
| Nephrotoxicity | + | 0.5120 | 51.20% |
| Acute Oral Toxicity (c) | III | 0.5995 | 59.95% |
| Estrogen receptor binding | - | 0.5139 | 51.39% |
| Androgen receptor binding | - | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.6576 | 65.76% |
| Glucocorticoid receptor binding | - | 0.6055 | 60.55% |
| Aromatase binding | - | 0.6547 | 65.47% |
| PPAR gamma | - | 0.6670 | 66.70% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7947 | 79.47% |
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 | 96.05% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.24% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.93% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.11% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.96% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.43% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.34% | 92.68% |
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| PubChem | 162935489 |
| LOTUS | LTS0104683 |
| wikiData | Q104166511 |