[8-Benzyl-3-[(3-hydroxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
| Internal ID | c7af948c-845c-4a2d-8b6e-75f8eb5f6985 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [8-benzyl-3-[(3-hydroxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28N2O8/c1-14(2)23(30)35-21-15(3)34-25(32)18(27-22(29)20-19(28)10-7-11-26-20)13-33-24(31)17(21)12-16-8-5-4-6-9-16/h4-11,14-15,17-18,21,28H,12-13H2,1-3H3,(H,27,29) |
| InChI Key | LATFDMCUVSRKNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28N2O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [8-Benzyl-3-[(3-hydroxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/14c13980-81ee-11ee-84be-3dff38a12863.jpg "2D Structure of [8-Benzyl-3-[(3-hydroxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6904 | 69.04% |
| Caco-2 | - | 0.6459 | 64.59% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4550 | 45.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9033 | 90.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.7831 | 78.31% |
| P-glycoprotein substrate | + | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | + | 0.6342 | 63.42% |
| CYP2C9 inhibition | - | 0.6341 | 63.41% |
| CYP2C19 inhibition | - | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.6581 | 65.81% |
| CYP2C8 inhibition | + | 0.5089 | 50.89% |
| CYP inhibitory promiscuity | + | 0.6304 | 63.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6671 | 66.71% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.8358 | 83.58% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4059 | 40.59% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8010 | 80.10% |
| Acute Oral Toxicity (c) | III | 0.6722 | 67.22% |
| Estrogen receptor binding | + | 0.6834 | 68.34% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7366 | 73.66% |
| Aromatase binding | - | 0.5879 | 58.79% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.7307 | 73.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7379 | 73.79% |
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 | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.70% | 85.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.63% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.84% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.83% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.74% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.17% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.52% | 91.49% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.97% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.87% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.76% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.02% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.79% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.75% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9982782 |
| LOTUS | LTS0269197 |
| wikiData | Q104170766 |