(Z)-N-methoxy-N-methyl-14-pyridin-3-yltetradec-9-en-1-amine
| Internal ID | 05fe5357-dcc7-40a4-bcd8-ff6897c5a0e7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (Z)-N-methoxy-N-methyl-14-pyridin-3-yltetradec-9-en-1-amine |
| SMILES (Canonical) | CN(CCCCCCCCC=CCCCCC1=CN=CC=C1)OC |
| SMILES (Isomeric) | CN(CCCCCCCC/C=C\CCCCC1=CN=CC=C1)OC |
| InChI | InChI=1S/C21H36N2O/c1-23(24-2)19-14-12-10-8-6-4-3-5-7-9-11-13-16-21-17-15-18-22-20-21/h5,7,15,17-18,20H,3-4,6,8-14,16,19H2,1-2H3/b7-5- |
| InChI Key | CFFZTNFSYWKUCA-ALCCZGGFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H36N2O |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.282763776 g/mol |
| Topological Polar Surface Area (TPSA) | 25.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.6029 | 60.29% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4676 | 46.76% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8531 | 85.31% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.5536 | 55.36% |
| P-glycoprotein substrate | - | 0.7152 | 71.52% |
| CYP3A4 substrate | + | 0.5819 | 58.19% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7160 | 71.60% |
| CYP3A4 inhibition | - | 0.5703 | 57.03% |
| CYP2C9 inhibition | - | 0.7446 | 74.46% |
| CYP2C19 inhibition | - | 0.6592 | 65.92% |
| CYP2D6 inhibition | - | 0.7226 | 72.26% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | + | 0.4663 | 46.63% |
| CYP inhibitory promiscuity | - | 0.9272 | 92.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.5663 | 56.63% |
| Eye corrosion | - | 0.9391 | 93.91% |
| Eye irritation | - | 0.7435 | 74.35% |
| Skin irritation | - | 0.6071 | 60.71% |
| Skin corrosion | - | 0.7987 | 79.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9293 | 92.93% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7050 | 70.50% |
| skin sensitisation | - | 0.7876 | 78.76% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8368 | 83.68% |
| Acute Oral Toxicity (c) | III | 0.6612 | 66.12% |
| Estrogen receptor binding | + | 0.6777 | 67.77% |
| Androgen receptor binding | - | 0.8595 | 85.95% |
| Thyroid receptor binding | + | 0.6097 | 60.97% |
| Glucocorticoid receptor binding | - | 0.5991 | 59.91% |
| Aromatase binding | - | 0.5140 | 51.40% |
| PPAR gamma | + | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.8730 | 87.30% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.4582 | 45.82% |
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 | 97.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.58% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.22% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.94% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.57% | 98.59% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.98% | 87.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.68% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.67% | 90.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.95% | 89.34% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.62% | 88.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.78% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426295 |
| LOTUS | LTS0255286 |
| wikiData | Q104398762 |