2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-phenylbutanoic acid
| Internal ID | d35fd023-0960-44de-9faa-7fbb6dfd9127 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 2-[1-[5-acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-phenylbutanoic acid |
| SMILES (Canonical) | CC(C)C(N=C(C(CC1=CC=CC=C1)O)C(=O)O)N2C=C(C(=O)C=C2CO)C(=O)C |
| SMILES (Isomeric) | CC(C)C(N=C(C(CC1=CC=CC=C1)O)C(=O)O)N2C=C(C(=O)C=C2CO)C(=O)C |
| InChI | InChI=1S/C22H26N2O6/c1-13(2)21(24-11-17(14(3)26)18(27)10-16(24)12-25)23-20(22(29)30)19(28)9-15-7-5-4-6-8-15/h4-8,10-11,13,19,21,25,28H,9,12H2,1-3H3,(H,29,30) |
| InChI Key | NLTBWOYMJODYQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.17908655 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-phenylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b51367d0-85c1-11ee-add1-0fa2c367d911.jpg "2D Structure of 2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-phenylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6830 | 68.30% |
| Caco-2 | - | 0.6603 | 66.03% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6129 | 61.29% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8135 | 81.35% |
| P-glycoprotein inhibitior | + | 0.6495 | 64.95% |
| P-glycoprotein substrate | + | 0.5687 | 56.87% |
| CYP3A4 substrate | + | 0.5362 | 53.62% |
| CYP2C9 substrate | + | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | - | 0.7630 | 76.30% |
| CYP2C8 inhibition | - | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | - | 0.9289 | 92.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.8113 | 81.13% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7253 | 72.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5396 | 53.96% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.5341 | 53.41% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | - | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | + | 0.6957 | 69.57% |
| Aromatase binding | - | 0.5735 | 57.35% |
| PPAR gamma | + | 0.5713 | 57.13% |
| Honey bee toxicity | - | 0.8866 | 88.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5863 | 58.63% |
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 | 99.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.59% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 86.15% | 90.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.21% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.16% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.08% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.41% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
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 | 163065551 |
| LOTUS | LTS0075415 |
| wikiData | Q104172619 |