Nocarbenzoxazole E
| Internal ID | 9c09df79-3f7b-4529-926e-b7a9fb9cfc20 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | 2-hydroxy-N-[2-hydroxy-5-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]phenyl]acetamide |
| SMILES (Canonical) | C1=CC2=C(C=C1CO)N=C(O2)C3=CC(=C(C=C3)O)NC(=O)CO |
| SMILES (Isomeric) | C1=CC2=C(C=C1CO)N=C(O2)C3=CC(=C(C=C3)O)NC(=O)CO |
| InChI | InChI=1S/C16H14N2O5/c19-7-9-1-4-14-12(5-9)18-16(23-14)10-2-3-13(21)11(6-10)17-15(22)8-20/h1-6,19-21H,7-8H2,(H,17,22) |
| InChI Key | WTWPTUDRGXPSNI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14N2O5 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL3601934 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | - | 0.9173 | 91.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4125 | 41.25% |
| OATP2B1 inhibitior | + | 0.5661 | 56.61% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9111 | 91.11% |
| BSEP inhibitior | + | 0.8749 | 87.49% |
| P-glycoprotein inhibitior | - | 0.8093 | 80.93% |
| P-glycoprotein substrate | - | 0.8048 | 80.48% |
| CYP3A4 substrate | - | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8557 | 85.57% |
| CYP2C9 inhibition | + | 0.5283 | 52.83% |
| CYP2C19 inhibition | - | 0.7140 | 71.40% |
| CYP2D6 inhibition | - | 0.8115 | 81.15% |
| CYP1A2 inhibition | - | 0.5295 | 52.95% |
| CYP2C8 inhibition | + | 0.8037 | 80.37% |
| CYP inhibitory promiscuity | + | 0.5173 | 51.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6500 | 65.00% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6724 | 67.24% |
| Acute Oral Toxicity (c) | III | 0.6578 | 65.78% |
| Estrogen receptor binding | + | 0.8395 | 83.95% |
| Androgen receptor binding | + | 0.8730 | 87.30% |
| Thyroid receptor binding | + | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.9503 | 95.03% |
| Aromatase binding | + | 0.8329 | 83.29% |
| PPAR gamma | + | 0.9091 | 90.91% |
| Honey bee toxicity | - | 0.8901 | 89.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5964 | 59.64% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.48% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.32% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.94% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.73% | 99.17% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 93.69% | 88.33% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 92.15% | 95.72% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.20% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.04% | 91.38% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.80% | 92.29% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.26% | 94.42% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.15% | 88.84% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.91% | 97.53% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.26% | 93.04% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.07% | 90.20% |
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 | 137133302 |
| LOTUS | LTS0251133 |
| wikiData | Q77500426 |