Caerulomycin E
| Internal ID | 299fb633-9d01-4ea9-8163-0e73ca3ebdaf |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 4-methoxy-6-pyridin-2-ylpyridine-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10N2O2/c1-16-10-6-9(8-15)14-12(7-10)11-4-2-3-5-13-11/h2-8H,1H3 |
| InChI Key | JIOYIFCWGKLPBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10N2O2 |
| Molecular Weight | 214.22 g/mol |
| Exact Mass | 214.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 52.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL9341045 |
| 4-methoxy-6-pyridin-2-ylpyridine-2-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5725 | 57.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9431 | 94.31% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5715 | 57.15% |
| P-glycoprotein inhibitior | - | 0.9262 | 92.62% |
| P-glycoprotein substrate | - | 0.9088 | 90.88% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7740 | 77.40% |
| CYP3A4 inhibition | - | 0.6965 | 69.65% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | + | 0.5849 | 58.49% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | + | 0.7863 | 78.63% |
| CYP2C8 inhibition | + | 0.5778 | 57.78% |
| CYP inhibitory promiscuity | + | 0.6058 | 60.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.5797 | 57.97% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | + | 0.9407 | 94.07% |
| Skin irritation | - | 0.8150 | 81.50% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.9300 | 93.00% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5984 | 59.84% |
| Acute Oral Toxicity (c) | III | 0.7412 | 74.12% |
| Estrogen receptor binding | + | 0.7818 | 78.18% |
| Androgen receptor binding | - | 0.5687 | 56.87% |
| Thyroid receptor binding | + | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.7120 | 71.20% |
| Aromatase binding | + | 0.8015 | 80.15% |
| PPAR gamma | - | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9260 | 92.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8539 | 85.39% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.72% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.26% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 87.56% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.09% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.91% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.66% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.42% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.34% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.27% | 93.10% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.83% | 96.47% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.86% | 89.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.52% | 96.67% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.08% | 88.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.93% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11009299 |
| LOTUS | LTS0265619 |
| wikiData | Q104169575 |