Jietacin A
| Internal ID | f4ac8427-1f17-420e-a7a5-d31c3fc2d027 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | ethenyl-(14-methyl-8-oxopentadecyl)imino-oxidoazanium |
| SMILES (Canonical) | CC(C)CCCCCC(=O)CCCCCCCN=[N+](C=C)[O-] |
| SMILES (Isomeric) | CC(C)CCCCCC(=O)CCCCCCCN=[N+](C=C)[O-] |
| InChI | InChI=1S/C18H34N2O2/c1-4-20(22)19-16-12-7-5-6-10-14-18(21)15-11-8-9-13-17(2)3/h4,17H,1,5-16H2,2-3H3 |
| InChI Key | BKQGCLAUQLABKR-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H34N2O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.262028332 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| 109766-61-2 |
| ethenyl-(14-methyl-8-oxopentadecyl)imino-oxidoazanium |
| Jietacine A |
| BRN 5538455 |
| 1-(Ethenyl-ONN-azoxy)-14-methyl-8-pentadecanone |
| 8-Pentadecanone, 1-(ethenyl-ONN-azoxy)-14-methyl- |
| CHEMBL4446187 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9420 | 94.20% |
| Caco-2 | + | 0.5263 | 52.63% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5568 | 55.68% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5400 | 54.00% |
| P-glycoprotein inhibitior | - | 0.8067 | 80.67% |
| P-glycoprotein substrate | - | 0.8106 | 81.06% |
| CYP3A4 substrate | - | 0.5127 | 51.27% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8382 | 83.82% |
| CYP3A4 inhibition | - | 0.8348 | 83.48% |
| CYP2C9 inhibition | - | 0.7781 | 77.81% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.7132 | 71.32% |
| CYP2C8 inhibition | - | 0.9077 | 90.77% |
| CYP inhibitory promiscuity | - | 0.9116 | 91.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Danger | 0.4626 | 46.26% |
| Eye corrosion | - | 0.9139 | 91.39% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.6629 | 66.29% |
| Skin corrosion | - | 0.8702 | 87.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5678 | 56.78% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7803 | 78.03% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6435 | 64.35% |
| Acute Oral Toxicity (c) | III | 0.7526 | 75.26% |
| Estrogen receptor binding | - | 0.6163 | 61.63% |
| Androgen receptor binding | - | 0.8191 | 81.91% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | - | 0.5068 | 50.68% |
| Aromatase binding | - | 0.7042 | 70.42% |
| PPAR gamma | + | 0.6698 | 66.98% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8701 | 87.01% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.52% | 83.82% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 95.62% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.17% | 83.57% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.87% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.76% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.44% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.67% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.79% | 92.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.25% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.71% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.12% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.81% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131028 |
| LOTUS | LTS0053131 |
| wikiData | Q104937723 |