N-[1-[4-[acetyl(hydroxy)amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
| Internal ID | 37bbc7fc-43ff-4068-835f-3194d17f7753 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-[1-[4-[acetyl(hydroxy)amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26N4O8/c1-11(25)23(30)8-3-2-7-20-17(28)13(9-24)21-18(29)14-10-31-19(22-14)12-5-4-6-15(26)16(12)27/h4-6,13-14,24,26-27,30H,2-3,7-10H2,1H3,(H,20,28)(H,21,29) |
| InChI Key | WWDGEKDKGZGKAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26N4O8 |
| Molecular Weight | 438.40 g/mol |
| Exact Mass | 438.17506380 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N-[1-[4-[acetyl(hydroxy)amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/f485e690-8175-11ee-8779-db422f7c5821.jpg "2D Structure of N-[1-[4-[acetyl(hydroxy)amino]butylamino]-3-hydroxy-1-oxopropan-2-yl]-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8018 | 80.18% |
| Caco-2 | - | 0.8846 | 88.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6985 | 69.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6848 | 68.48% |
| BSEP inhibitior | + | 0.7850 | 78.50% |
| P-glycoprotein inhibitior | - | 0.6263 | 62.63% |
| P-glycoprotein substrate | + | 0.8345 | 83.45% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.7728 | 77.28% |
| CYP2C9 inhibition | - | 0.8168 | 81.68% |
| CYP2C19 inhibition | - | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.8461 | 84.61% |
| CYP1A2 inhibition | - | 0.8272 | 82.72% |
| CYP2C8 inhibition | - | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.9213 | 92.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9770 | 97.70% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6131 | 61.31% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6738 | 67.38% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6842 | 68.42% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | + | 0.6427 | 64.27% |
| Androgen receptor binding | + | 0.7379 | 73.79% |
| Thyroid receptor binding | - | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | - | 0.6002 | 60.02% |
| Aromatase binding | - | 0.5080 | 50.80% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.8756 | 87.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3747 | 37.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.18% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.27% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.24% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.78% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 89.22% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.94% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.26% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.75% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.50% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.04% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.21% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162979812 |
| LOTUS | LTS0127578 |
| wikiData | Q104200685 |