methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7-diynoate
| Internal ID | b27c266b-8ac1-4210-8cef-c69ca4562258 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (9E,17E)-18-bromooctadeca-9,17-dien-5,7-diynoate |
| SMILES (Canonical) | COC(=O)CCCC#CC#CC=CCCCCCCC=CBr |
| SMILES (Isomeric) | COC(=O)CCCC#CC#C/C=C/CCCCCC/C=C/Br |
| InChI | InChI=1S/C19H25BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,12-15,17H2,1H3/b3-2+,18-16+ |
| InChI Key | UHBHNXZLILDFLM-GSQCLYJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H25BrO2 |
| Molecular Weight | 365.30 g/mol |
| Exact Mass | 364.10379 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| BDBM50478566 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6426 | 64.26% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.4209 | 42.09% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8295 | 82.95% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8629 | 86.29% |
| P-glycoprotein inhibitior | - | 0.7142 | 71.42% |
| P-glycoprotein substrate | - | 0.8206 | 82.06% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| 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 | - | 0.6480 | 64.80% |
| 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 | - | 0.6841 | 68.41% |
| Skin irritation | + | 0.6449 | 64.49% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7684 | 76.84% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6756 | 67.56% |
| 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 | + | 0.5227 | 52.27% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.6454 | 64.54% |
| Androgen receptor binding | - | 0.6719 | 67.19% |
| Thyroid receptor binding | - | 0.5250 | 52.50% |
| Glucocorticoid receptor binding | - | 0.5531 | 55.31% |
| Aromatase binding | - | 0.6118 | 61.18% |
| PPAR gamma | + | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.8516 | 85.16% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7324 | 73.24% |
| 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 | 96.35% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.65% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.28% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.52% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.66% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.48% | 95.52% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.45% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.25% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.10% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.82% | 97.47% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.41% | 98.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.13% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10044353 |
| LOTUS | LTS0059448 |
| wikiData | Q105272692 |