Penicolinate A
| Internal ID | 67fe774d-25f5-460d-8bfd-b61dca23badb |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | methyl 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32N2O4/c1-29-23(27)21-15-13-19(17-25-21)11-9-7-5-3-4-6-8-10-12-20-14-16-22(26-18-20)24(28)30-2/h13-18H,3-12H2,1-2H3 |
| InChI Key | KQNPVQGFUTVYPP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H32N2O4 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.23620751 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| HY-124301 |
| CS-0086155 |
| methyl 5-[10-(6-methoxycarbonylpyridin-3-yl)decyl]pyridine-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9397 | 93.97% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9373 | 93.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | + | 0.8113 | 81.13% |
| P-glycoprotein substrate | - | 0.8094 | 80.94% |
| CYP3A4 substrate | + | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.6121 | 61.21% |
| CYP2C9 inhibition | - | 0.7532 | 75.32% |
| CYP2C19 inhibition | - | 0.7959 | 79.59% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.8289 | 82.89% |
| CYP2C8 inhibition | + | 0.5856 | 58.56% |
| CYP inhibitory promiscuity | + | 0.5825 | 58.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7426 | 74.26% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.7931 | 79.31% |
| Skin irritation | - | 0.8098 | 80.98% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6498 | 64.98% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5141 | 51.41% |
| skin sensitisation | - | 0.9459 | 94.59% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.5913 | 59.13% |
| Androgen receptor binding | - | 0.6608 | 66.08% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.5442 | 54.42% |
| PPAR gamma | - | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5238 | 52.38% |
| Fish aquatic toxicity | + | 0.8132 | 81.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.78% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.17% | 95.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.33% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.13% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.10% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.98% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.11% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.37% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.27% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.85% | 90.00% |
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 | 71521891 |
| LOTUS | LTS0031338 |
| wikiData | Q75068291 |