Demethyl UK-1
| Internal ID | d7961c6d-e832-459f-b437-12bbdcf5f860 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | 2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H12N2O5/c24-14-8-2-1-5-11(14)19-22-17-12(6-3-9-15(17)27-19)20-23-18-13(21(25)26)7-4-10-16(18)28-20/h1-10,24H,(H,25,26) |
| InChI Key | WJXUJNREOOYKAO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H12N2O5 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.07462149 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL14367754 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Plasma membrane | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5824 | 58.24% |
| P-glycoprotein inhibitior | - | 0.5321 | 53.21% |
| P-glycoprotein substrate | - | 0.9056 | 90.56% |
| CYP3A4 substrate | - | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9073 | 90.73% |
| CYP3A4 inhibition | - | 0.6901 | 69.01% |
| CYP2C9 inhibition | - | 0.5074 | 50.74% |
| CYP2C19 inhibition | - | 0.5884 | 58.84% |
| CYP2D6 inhibition | - | 0.8653 | 86.53% |
| CYP1A2 inhibition | + | 0.9296 | 92.96% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.5858 | 58.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.7550 | 75.50% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9755 | 97.55% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7451 | 74.51% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6239 | 62.39% |
| Acute Oral Toxicity (c) | III | 0.5316 | 53.16% |
| Estrogen receptor binding | + | 0.9157 | 91.57% |
| Androgen receptor binding | + | 0.8205 | 82.05% |
| Thyroid receptor binding | + | 0.7202 | 72.02% |
| Glucocorticoid receptor binding | + | 0.8818 | 88.18% |
| Aromatase binding | + | 0.8340 | 83.40% |
| PPAR gamma | + | 0.9287 | 92.87% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8373 | 83.73% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.98% | 99.23% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 95.27% | 95.72% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.80% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.49% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.19% | 99.15% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.79% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.29% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.02% | 95.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.39% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.12% | 98.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.02% | 88.84% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.53% | 94.42% |
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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| PubChem | 135464246 |
| LOTUS | LTS0205788 |
| wikiData | Q77381144 |