Penicolinate E
| Internal ID | 4a1c2d55-5698-461c-8477-c27f5cd2cc75 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | methyl 5-(11-oxododecyl)pyridine-2-carboxylate |
| SMILES (Canonical) | CC(=O)CCCCCCCCCCC1=CN=C(C=C1)C(=O)OC |
| SMILES (Isomeric) | CC(=O)CCCCCCCCCCC1=CN=C(C=C1)C(=O)OC |
| InChI | InChI=1S/C19H29NO3/c1-16(21)11-9-7-5-3-4-6-8-10-12-17-13-14-18(20-15-17)19(22)23-2/h13-15H,3-12H2,1-2H3 |
| InChI Key | UHJLMQFCMOAMFQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29NO3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 56.30 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7099 | 70.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8133 | 81.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6330 | 63.30% |
| P-glycoprotein inhibitior | - | 0.6327 | 63.27% |
| P-glycoprotein substrate | - | 0.6823 | 68.23% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.8531 | 85.31% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6902 | 69.02% |
| CYP2C8 inhibition | + | 0.5823 | 58.23% |
| CYP inhibitory promiscuity | - | 0.7912 | 79.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | + | 0.5528 | 55.28% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8163 | 81.63% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.9187 | 91.87% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6520 | 65.20% |
| Acute Oral Toxicity (c) | III | 0.7170 | 71.70% |
| Estrogen receptor binding | - | 0.5487 | 54.87% |
| Androgen receptor binding | - | 0.9285 | 92.85% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | - | 0.6551 | 65.51% |
| Aromatase binding | - | 0.6554 | 65.54% |
| PPAR gamma | - | 0.4933 | 49.33% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | - | 0.3948 | 39.48% |
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 | 98.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.50% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.08% | 95.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.14% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.11% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.78% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.20% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.65% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.72% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.13% | 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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| There are no matching plants. |
| PubChem | 102430175 |
| LOTUS | LTS0075744 |
| wikiData | Q77496274 |