(Z)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine
| Internal ID | 5c8b07ba-5183-4af3-8e31-29983264dd33 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (Z)-N-methoxy-N-methyl-18-pyridin-3-yloctadec-11-en-13-yn-1-amine |
| SMILES (Canonical) | CN(CCCCCCCCCCC=CC#CCCCCC1=CN=CC=C1)OC |
| SMILES (Isomeric) | CN(CCCCCCCCCC/C=C\C#CCCCCC1=CN=CC=C1)OC |
| InChI | InChI=1S/C25H40N2O/c1-27(28-2)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-25-21-19-22-26-24-25/h5,7,19,21-22,24H,3-4,6,8,10,12-18,20,23H2,1-2H3/b7-5- |
| InChI Key | DCKCKRRIQLQELG-ALCCZGGFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40N2O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.314063904 g/mol |
| Topological Polar Surface Area (TPSA) | 25.40 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.6130 | 61.30% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.4516 | 45.16% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | - | 0.4588 | 45.88% |
| P-glycoprotein substrate | - | 0.6004 | 60.04% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7635 | 76.35% |
| CYP3A4 inhibition | + | 0.6354 | 63.54% |
| CYP2C9 inhibition | - | 0.7129 | 71.29% |
| CYP2C19 inhibition | - | 0.6396 | 63.96% |
| CYP2D6 inhibition | - | 0.7653 | 76.53% |
| CYP1A2 inhibition | - | 0.7012 | 70.12% |
| CYP2C8 inhibition | + | 0.6510 | 65.10% |
| CYP inhibitory promiscuity | - | 0.8950 | 89.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.6256 | 62.56% |
| Skin corrosion | - | 0.8095 | 80.95% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7707 | 77.07% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6675 | 66.75% |
| skin sensitisation | - | 0.7856 | 78.56% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7549 | 75.49% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.5993 | 59.93% |
| Androgen receptor binding | - | 0.7471 | 74.71% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | - | 0.4735 | 47.35% |
| Aromatase binding | - | 0.5060 | 50.60% |
| PPAR gamma | + | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.3781 | 37.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.87% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.80% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.31% | 98.59% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.24% | 92.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.88% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.43% | 96.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.01% | 87.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.89% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.85% | 89.34% |
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 | 23426294 |
| LOTUS | LTS0211969 |
| wikiData | Q104398761 |