Methyl 18-bromo-9Z,17E-octadecadien-5,7,15-triynoate
| Internal ID | e06d7ade-35df-44b7-9075-b6f2eefbf71f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (9Z,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21BrO2/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,4,6,8,10,13,15,17H2,1H3/b3-2-,18-16+ |
| InChI Key | NJEMPHLDPZLATA-NZOCAIPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21BrO2 |
| Molecular Weight | 361.30 g/mol |
| Exact Mass | 360.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| LMFA01090126 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5852 | 58.52% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4416 | 44.16% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8228 | 82.28% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | - | 0.7251 | 72.51% |
| P-glycoprotein substrate | - | 0.7893 | 78.93% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8794 | 87.94% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.5466 | 54.66% |
| CYP2C8 inhibition | - | 0.5873 | 58.73% |
| CYP inhibitory promiscuity | - | 0.8420 | 84.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5736 | 57.36% |
| Carcinogenicity (trinary) | Non-required | 0.4657 | 46.57% |
| Eye corrosion | + | 0.9329 | 93.29% |
| Eye irritation | - | 0.8149 | 81.49% |
| Skin irritation | + | 0.7475 | 74.75% |
| Skin corrosion | - | 0.8629 | 86.29% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6764 | 67.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7039 | 70.39% |
| skin sensitisation | + | 0.6846 | 68.46% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5781 | 57.81% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | + | 0.8214 | 82.14% |
| Androgen receptor binding | - | 0.6282 | 62.82% |
| Thyroid receptor binding | + | 0.6900 | 69.00% |
| Glucocorticoid receptor binding | - | 0.4686 | 46.86% |
| Aromatase binding | - | 0.5663 | 56.63% |
| PPAR gamma | + | 0.6637 | 66.37% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8711 | 87.11% |
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 | 95.88% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.97% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.13% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.39% | 96.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 86.37% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.01% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.56% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.47% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.99% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.01% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.02% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11726082 |
| LOTUS | LTS0037716 |
| wikiData | Q76421907 |