[4-[4-[Acetyl(hydroxy)amino]butylamino]-3-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate
| Internal ID | 9d96ad23-515e-4d78-83b5-514faaf3775c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [4-[4-[acetyl(hydroxy)amino]butylamino]-3-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34N4O11/c1-14-22(31-27(42-14)17-8-6-10-19(34)23(17)36)26(39)30-21(25(38)29-12-4-5-13-32(41)16(3)33)15(2)43-28(40)18-9-7-11-20(35)24(18)37/h6-11,14-15,21-22,34-37,41H,4-5,12-13H2,1-3H3,(H,29,38)(H,30,39) |
| InChI Key | RUWXGLOMCAWQQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34N4O11 |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.22240791 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [4-[4-[Acetyl(hydroxy)amino]butylamino]-3-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dbe04e70-82b5-11ee-bef5-b99697471562.jpg "2D Structure of [4-[4-[Acetyl(hydroxy)amino]butylamino]-3-[[2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-4-oxobutan-2-yl] 2,3-dihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6096 | 60.96% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6668 | 66.68% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7811 | 78.11% |
| BSEP inhibitior | + | 0.9159 | 91.59% |
| P-glycoprotein inhibitior | + | 0.7028 | 70.28% |
| P-glycoprotein substrate | + | 0.8454 | 84.54% |
| CYP3A4 substrate | + | 0.7059 | 70.59% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | + | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.6418 | 64.18% |
| CYP2C19 inhibition | - | 0.6608 | 66.08% |
| CYP2D6 inhibition | - | 0.7392 | 73.92% |
| CYP1A2 inhibition | - | 0.8146 | 81.46% |
| CYP2C8 inhibition | + | 0.6153 | 61.53% |
| CYP inhibitory promiscuity | - | 0.6915 | 69.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5590 | 55.90% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5841 | 58.41% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6067 | 60.67% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.8088 | 80.88% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | + | 0.6752 | 67.52% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | + | 0.7615 | 76.15% |
| Honey bee toxicity | - | 0.7860 | 78.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9092 | 90.92% |
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 | 99.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.00% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.98% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.14% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.64% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.50% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.89% | 90.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.50% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 86.13% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.89% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.70% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.48% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.29% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.12% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.70% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.28% | 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.
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| There are no matching plants. |
| PubChem | 163063040 |
| LOTUS | LTS0257712 |
| wikiData | Q104196963 |