Methyl 2-[2-(3,6-dihydroxy-2-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
| Internal ID | f9295f7c-5930-410a-860d-d6894a920c7b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | methyl 2-[2-(3,6-dihydroxy-2-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H16N2O6/c1-11-14(26)9-10-15(27)18(11)22-25-19-12(5-3-7-16(19)31-22)21-24-20-13(23(28)29-2)6-4-8-17(20)30-21/h3-10,26-27H,1-2H3 |
| InChI Key | ITLWVFOFQYXFRV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H16N2O6 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2-(3,6-dihydroxy-2-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-2-36-dihydroxy-2-methylphenyl-13-benzoxazol-4-yl-13-benzoxazole-4-carboxylate.jpg "2D Structure of Methyl 2-[2-(3,6-dihydroxy-2-methylphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.7877 | 78.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein substrate | - | 0.6469 | 64.69% |
| CYP3A4 substrate | + | 0.5905 | 59.05% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | + | 0.6278 | 62.78% |
| CYP2C9 inhibition | + | 0.6459 | 64.59% |
| CYP2C19 inhibition | + | 0.6513 | 65.13% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | + | 0.8659 | 86.59% |
| CYP2C8 inhibition | + | 0.8135 | 81.35% |
| CYP inhibitory promiscuity | + | 0.7206 | 72.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.8687 | 86.87% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7182 | 71.82% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.8834 | 88.34% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | + | 0.7012 | 70.12% |
| Glucocorticoid receptor binding | + | 0.8510 | 85.10% |
| Aromatase binding | + | 0.7529 | 75.29% |
| PPAR gamma | + | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8075 | 80.75% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.83% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.74% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.82% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.94% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.94% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.80% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.22% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.82% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 89.17% | 91.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.14% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.98% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.33% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.88% | 96.67% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.65% | 95.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.14% | 93.03% |
| CHEMBL240 | Q12809 | HERG | 80.53% | 89.76% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.20% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163109849 |
| LOTUS | LTS0246631 |
| wikiData | Q105120120 |