Caerulomycin H
| Internal ID | 2f9e2d22-2d67-4416-867d-0226227e6b6f |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 2-[(E)-hydroxyiminomethyl]-6-pyridin-2-yl-1H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H9N3O2/c15-9-5-8(7-13-16)14-11(6-9)10-3-1-2-4-12-10/h1-7,16H,(H,14,15)/b13-7+ |
| InChI Key | XLFYSDMKBLTHTJ-NTUHNPAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H9N3O2 |
| Molecular Weight | 215.21 g/mol |
| Exact Mass | 215.069476538 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:69227 |
| CHEMBL1823033 |
| SCHEMBL21506855 |
| DTXSID901179233 |
| (E)-4-hydroxy-2,2'-bipyridine-6-carbaldehyde oxime |
| 6-[(E)-(hydroxyimino)methyl]-2,2'-bipyridin-4-ol |
| [2,2'-Bipyridine]-6-carboxaldehyde, 4-hydroxy-, oxime, [C(E)]- |
| 1315331-79-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.5426 | 54.26% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9615 | 96.15% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5789 | 57.89% |
| P-glycoprotein inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.6006 | 60.06% |
| CYP2C9 substrate | - | 0.6196 | 61.96% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.5503 | 55.03% |
| CYP2C9 inhibition | - | 0.7920 | 79.20% |
| CYP2C19 inhibition | - | 0.5899 | 58.99% |
| CYP2D6 inhibition | - | 0.7460 | 74.60% |
| CYP1A2 inhibition | + | 0.6353 | 63.53% |
| CYP2C8 inhibition | - | 0.6911 | 69.11% |
| CYP inhibitory promiscuity | + | 0.5727 | 57.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | + | 0.8853 | 88.53% |
| Skin irritation | - | 0.7388 | 73.88% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7347 | 73.47% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6608 | 66.08% |
| skin sensitisation | - | 0.8041 | 80.41% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.8860 | 88.60% |
| Androgen receptor binding | - | 0.5541 | 55.41% |
| Thyroid receptor binding | + | 0.6265 | 62.65% |
| Glucocorticoid receptor binding | + | 0.6838 | 68.38% |
| Aromatase binding | + | 0.9537 | 95.37% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.9253 | 92.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.7872 | 78.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.91% | 87.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.25% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.71% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.79% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.09% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.98% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.50% | 89.34% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.30% | 96.47% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.24% | 88.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.88% | 85.94% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.80% | 94.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.61% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53484026 |
| LOTUS | LTS0198233 |
| wikiData | Q27137566 |