Methyl-4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoate
| Internal ID | 0f016558-b00f-42fe-9afa-991dd36e6e22 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-methyl-4-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23NO4/c1-5-8(2)10(7-14)13-12(16)9(3)6-11(15)17-4/h8-10,14H,5-7H2,1-4H3,(H,13,16) |
| InChI Key | UYHGJTFYXVKSMR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H23NO4 |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| methyl 4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-methyl-4-oxobutanoate |
| methyl 4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoate |
| RefChem:158095 |
| CHEBI:218493 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8469 | 84.69% |
| Caco-2 | + | 0.6500 | 65.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7225 | 72.25% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8333 | 83.33% |
| P-glycoprotein inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | - | 0.5861 | 58.61% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.7095 | 70.95% |
| CYP2C9 inhibition | - | 0.8477 | 84.77% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.9490 | 94.90% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.8810 | 88.10% |
| Skin irritation | - | 0.8846 | 88.46% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3602 | 36.02% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5738 | 57.38% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7267 | 72.67% |
| Acute Oral Toxicity (c) | III | 0.7149 | 71.49% |
| Estrogen receptor binding | - | 0.8363 | 83.63% |
| Androgen receptor binding | - | 0.7575 | 75.75% |
| Thyroid receptor binding | - | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | - | 0.7648 | 76.48% |
| Aromatase binding | - | 0.7769 | 77.69% |
| PPAR gamma | - | 0.8995 | 89.95% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.3965 | 39.65% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.02% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.03% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.72% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.22% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.11% | 87.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.59% | 95.71% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.11% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.05% | 89.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.70% | 98.75% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.05% | 97.56% |
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 | 146684464 |
| LOTUS | LTS0168401 |
| wikiData | Q105281457 |