(2R,3R,4S,5S,6R)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a3056136-e5f6-4a58-a596-94368591ef99 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=NC(=C2)C3=CC=CC=N3)C=NO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC(=NC(=C2)C3=CC=CC=N3)/C=N\O)O)O)O |
| InChI | InChI=1S/C17H19N3O6/c1-9-14(21)15(22)16(23)17(25-9)26-11-6-10(8-19-24)20-13(7-11)12-4-2-3-5-18-12/h2-9,14-17,21-24H,1H3/b19-8-/t9-,14-,15+,16-,17-/m1/s1 |
| InChI Key | QNRNYYHURAVNQY-WUWRVPTASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H19N3O6 |
| Molecular Weight | 361.30 g/mol |
| Exact Mass | 361.12738533 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEBI:200635 |
| (2R,3R,4S,5S,6R)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-6-methyloxane-3,4,5-triol |
![2D Structure of (2R,3R,4S,5S,6R)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5d9f22e0-806f-11ee-b335-818e4c157695.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5500 | 55.00% |
| Caco-2 | - | 0.7689 | 76.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6630 | 66.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5850 | 58.50% |
| P-glycoprotein inhibitior | - | 0.7272 | 72.72% |
| P-glycoprotein substrate | - | 0.8150 | 81.50% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.8463 | 84.63% |
| CYP2C9 inhibition | - | 0.7776 | 77.76% |
| CYP2C19 inhibition | - | 0.5807 | 58.07% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | - | 0.5572 | 55.72% |
| CYP2C8 inhibition | + | 0.7662 | 76.62% |
| CYP inhibitory promiscuity | + | 0.5878 | 58.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8588 | 85.88% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5292 | 52.92% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7403 | 74.03% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.5448 | 54.48% |
| Androgen receptor binding | - | 0.6356 | 63.56% |
| Thyroid receptor binding | + | 0.7211 | 72.11% |
| Glucocorticoid receptor binding | + | 0.5770 | 57.70% |
| Aromatase binding | + | 0.8254 | 82.54% |
| PPAR gamma | + | 0.6427 | 64.27% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6489 | 64.89% |
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 | 98.89% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.84% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.38% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.34% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 93.93% | 89.76% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.74% | 87.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.89% | 93.10% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 91.73% | 88.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.36% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.16% | 94.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.01% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.32% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.55% | 89.63% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.78% | 83.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.87% | 81.11% |
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compound!
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| PubChem | 160877588 |
| LOTUS | LTS0231628 |
| wikiData | Q105224623 |