3-(2,3-Dihydroxybenzoyl)oxy-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoic acid
| Internal ID | 418d04b5-de2b-499f-888b-d920cf30715d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 3-(2,3-dihydroxybenzoyl)oxy-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | C1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NC(COC(=O)C3=C(C(=CC=C3)O)O)C(=O)O |
| SMILES (Isomeric) | C1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NC(COC(=O)C3=C(C(=CC=C3)O)O)C(=O)O |
| InChI | InChI=1S/C20H18N2O10/c23-13-5-1-3-9(15(13)25)18-22-11(7-31-18)17(27)21-12(19(28)29)8-32-20(30)10-4-2-6-14(24)16(10)26/h1-6,11-12,23-26H,7-8H2,(H,21,27)(H,28,29) |
| InChI Key | COTAVYXDLPLEBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18N2O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.09614478 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-(2,3-Dihydroxybenzoyl)oxy-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ca09d600-855b-11ee-99c7-cb9f2af7fa87.jpg "2D Structure of 3-(2,3-Dihydroxybenzoyl)oxy-2-[[2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8708 | 87.08% |
| Caco-2 | - | 0.9160 | 91.60% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6171 | 61.71% |
| OATP2B1 inhibitior | - | 0.5717 | 57.17% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8447 | 84.47% |
| P-glycoprotein inhibitior | - | 0.6511 | 65.11% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6448 | 64.48% |
| CYP2C9 inhibition | - | 0.8203 | 82.03% |
| CYP2C19 inhibition | - | 0.8051 | 80.51% |
| CYP2D6 inhibition | - | 0.7919 | 79.19% |
| CYP1A2 inhibition | - | 0.5839 | 58.39% |
| CYP2C8 inhibition | + | 0.5682 | 56.82% |
| CYP inhibitory promiscuity | - | 0.7686 | 76.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9491 | 94.91% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5740 | 57.40% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5958 | 59.58% |
| skin sensitisation | - | 0.8496 | 84.96% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.6673 | 66.73% |
| Estrogen receptor binding | + | 0.6759 | 67.59% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | - | 0.6289 | 62.89% |
| Glucocorticoid receptor binding | + | 0.5924 | 59.24% |
| Aromatase binding | - | 0.5412 | 54.12% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.8478 | 84.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.7988 | 79.88% |
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 | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.42% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.27% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.60% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.49% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.57% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.57% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.72% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.54% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.21% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.56% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.88% | 97.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.06% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063029 |
| LOTUS | LTS0022956 |
| wikiData | Q103817910 |