Caeurolomycin A
| Internal ID | eaff5e93-5ecb-4e26-b1cc-4cc82036e61a |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | N-[(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3 |
| InChI Key | JCTRJRHLGOKMCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H11N3O2 |
| Molecular Weight | 229.23 g/mol |
| Exact Mass | 229.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 67.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Cerulomycin |
| Cerulomycin;Caerulomycin |
| MLS002701966 |
| Caeurolomycin A |
| CHEMBL1722849 |
| IPIFYDJKEIWQCW-CMDGGOBGSA-N |
| IPIFYDJKEIWQCW-HJWRWDBZSA-N |
| 4-methoxy-2,2'-bipyridyl-6-aldoxime |
| NCI60_000316 |
| SMR001565544 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.6214 | 62.14% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9045 | 90.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4568 | 45.68% |
| P-glycoprotein inhibitior | - | 0.9145 | 91.45% |
| P-glycoprotein substrate | - | 0.9034 | 90.34% |
| CYP3A4 substrate | - | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.5921 | 59.21% |
| CYP2C9 inhibition | - | 0.8231 | 82.31% |
| CYP2C19 inhibition | + | 0.5125 | 51.25% |
| CYP2D6 inhibition | - | 0.8910 | 89.10% |
| CYP1A2 inhibition | + | 0.6848 | 68.48% |
| CYP2C8 inhibition | + | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | + | 0.5778 | 57.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4631 | 46.31% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | + | 0.9192 | 91.92% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6026 | 60.26% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6733 | 67.33% |
| skin sensitisation | - | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | + | 0.8769 | 87.69% |
| Androgen receptor binding | - | 0.5435 | 54.35% |
| Thyroid receptor binding | + | 0.6775 | 67.75% |
| Glucocorticoid receptor binding | + | 0.6226 | 62.26% |
| Aromatase binding | + | 0.9315 | 93.15% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9346 | 93.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8205 | 82.05% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.16% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.81% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.49% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.46% | 90.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 88.11% | 88.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.11% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.95% | 98.75% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.16% | 87.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.80% | 100.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.73% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.58% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.84% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.24% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.62% | 99.15% |
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 | 159917 |
| LOTUS | LTS0001914 |
| wikiData | Q75070298 |