Methyl (5E,17E)-18-bromo-octadeca-5,17-diene-15-ynoate
| Internal ID | b21db07c-3337-4670-8933-086a64b26d64 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (5E,17E)-18-bromooctadeca-5,17-dien-15-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h9,11,16,18H,2-8,10,13,15,17H2,1H3/b11-9+,18-16+ |
| InChI Key | RJHPNNYGRMJAPM-GEFYFZSISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H29BrO2 |
| Molecular Weight | 369.30 g/mol |
| Exact Mass | 368.13509 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| Methyl (5E,17E)-18-bromo-octadeca-5,17-diene-15-ynoate |
| C19H29BrO2 |
| LMFA01090086 |
| (5e,17e)-methyl 18-bromooctadeca-5,17-dien-15-ynoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.5398 | 53.98% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Plasma membrane | 0.4209 | 42.09% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6763 | 67.63% |
| P-glycoprotein inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein substrate | - | 0.8787 | 87.87% |
| CYP3A4 substrate | + | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8995 | 89.95% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.8929 | 89.29% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.5280 | 52.80% |
| CYP2C8 inhibition | - | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5836 | 58.36% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | + | 0.9212 | 92.12% |
| Eye irritation | - | 0.5526 | 55.26% |
| Skin irritation | + | 0.6449 | 64.49% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8617 | 86.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.7058 | 70.58% |
| skin sensitisation | + | 0.7188 | 71.88% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5375 | 53.75% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.6224 | 62.24% |
| Androgen receptor binding | - | 0.8138 | 81.38% |
| Thyroid receptor binding | + | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | - | 0.5775 | 57.75% |
| Aromatase binding | - | 0.7172 | 71.72% |
| PPAR gamma | - | 0.5576 | 55.76% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7724 | 77.24% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.70% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.65% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.84% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.12% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.20% | 89.34% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.15% | 92.95% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.03% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.63% | 97.00% |
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 | 15518451 |
| LOTUS | LTS0012864 |
| wikiData | Q76506701 |