Caerulomycin C
| Internal ID | 883a3bbb-a79f-4c22-8ed3-16f313f24193 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | (NE)-N-[(4,5-dimethoxy-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13N3O3/c1-18-11-7-9(8-15-17)16-12(13(11)19-2)10-5-3-4-6-14-10/h3-8,17H,1-2H3/b15-8+ |
| InChI Key | WZBOHQZLZFLYKP-OVCLIPMQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H13N3O3 |
| Molecular Weight | 259.26 g/mol |
| Exact Mass | 259.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 76.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:69232 |
| SCHEMBL2626110 |
| CHEMBL1823038 |
| (E)-1-(3,4-Dimethoxy-2,2'-bipyridin-6-yl)-N-hydroxymethanimine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | - | 0.5768 | 57.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9032 | 90.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6038 | 60.38% |
| P-glycoprotein inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein substrate | - | 0.8501 | 85.01% |
| CYP3A4 substrate | - | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7654 | 76.54% |
| CYP2C9 inhibition | - | 0.7940 | 79.40% |
| CYP2C19 inhibition | + | 0.6648 | 66.48% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | - | 0.6324 | 63.24% |
| CYP2C8 inhibition | + | 0.8421 | 84.21% |
| CYP inhibitory promiscuity | + | 0.7295 | 72.95% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4699 | 46.99% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.5313 | 53.13% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4936 | 49.36% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.7284 | 72.84% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.6798 | 67.98% |
| Estrogen receptor binding | + | 0.8388 | 83.88% |
| Androgen receptor binding | - | 0.5181 | 51.81% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.7159 | 71.59% |
| Aromatase binding | + | 0.9211 | 92.11% |
| PPAR gamma | + | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6394 | 63.94% |
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 | 97.13% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.24% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.92% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 88.59% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.50% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.23% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.25% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.56% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.87% | 93.10% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 84.98% | 94.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.45% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.69% | 90.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.18% | 94.03% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.83% | 96.47% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.69% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
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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| PubChem | 135503530 |
| LOTUS | LTS0078272 |
| wikiData | Q27137573 |