[3-[4-[Acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate
| Internal ID | a312d364-72a2-4805-9fd0-f992f1363bf8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [3-[4-[acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate |
| SMILES (Canonical) | CC1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NC(COC(=O)C3=C(C(=CC=C3)O)O)C(=O)NCCCCN(C(=O)C)O |
| SMILES (Isomeric) | CC1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NC(COC(=O)C3=C(C(=CC=C3)O)O)C(=O)NCCCCN(C(=O)C)O |
| InChI | InChI=1S/C27H32N4O11/c1-14-21(30-26(42-14)16-7-5-9-19(33)22(16)35)25(38)29-18(24(37)28-11-3-4-12-31(40)15(2)32)13-41-27(39)17-8-6-10-20(34)23(17)36/h5-10,14,18,21,33-36,40H,3-4,11-13H2,1-2H3,(H,28,37)(H,29,38) |
| InChI Key | UEUUKYCTOZDARB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32N4O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.20675785 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [3-[4-[Acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6b0044f0-85f2-11ee-a63d-f33da04b2876.jpg "2D Structure of [3-[4-[Acetyl(hydroxy)amino]butylamino]-2-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.09% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.72% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.90% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.86% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.52% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 87.89% | 97.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.61% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.22% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.66% | 95.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.65% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.03% | 98.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162885973 |
| LOTUS | LTS0136259 |
| wikiData | Q104198136 |