Caerulomycin G
| Internal ID | f7649cd5-070d-4aa3-9ce8-5108e85d93c8 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | (4,5-dimethoxy-6-pyridin-2-yl-2-pyridinyl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O3/c1-17-11-7-9(8-16)15-12(13(11)18-2)10-5-3-4-6-14-10/h3-7,16H,8H2,1-2H3 |
| InChI Key | NOWSJBQEOYCSBC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 64.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:69226 |
| CHEMBL1823032 |
| DTXSID801256145 |
| (3,4-dimethoxy-2,2'-bipyridin-6-yl)methanol |
| [2,2'-Bipyridine]-6-methanol, 3,4-dimethoxy- |
| Q27137565 |
| 1315331-78-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.5298 | 52.98% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8961 | 89.61% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9533 | 95.33% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6095 | 60.95% |
| P-glycoprotein inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein substrate | - | 0.7251 | 72.51% |
| CYP3A4 substrate | - | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7275 | 72.75% |
| CYP3A4 inhibition | - | 0.5247 | 52.47% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | + | 0.5093 | 50.93% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | + | 0.5377 | 53.77% |
| CYP2C8 inhibition | + | 0.8062 | 80.62% |
| CYP inhibitory promiscuity | + | 0.7816 | 78.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | + | 0.5995 | 59.95% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | + | 0.5946 | 59.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4744 | 47.44% |
| Micronuclear | + | 0.6874 | 68.74% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6509 | 65.09% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.5734 | 57.34% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.7858 | 78.58% |
| Aromatase binding | + | 0.6419 | 64.19% |
| PPAR gamma | - | 0.5121 | 51.21% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | - | 0.8929 | 89.29% |
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 | 95.68% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.76% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.49% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.99% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.30% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.57% | 94.03% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.19% | 89.44% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.32% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.16% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.54% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.63% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.54% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.29% | 90.20% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.01% | 85.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.51% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53493586 |
| LOTUS | LTS0158422 |
| wikiData | Q27137565 |