Methyl 18-bromooctadec-17-en-5,7,15-triynoate
| Internal ID | d7971824-f1ea-483a-8004-90cd90def008 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (E)-18-bromooctadec-17-en-5,7,15-triynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h16,18H,2-4,6,8,10,13,15,17H2,1H3/b18-16+ |
| InChI Key | MVCJGXSDCQYJLT-FBMGVBCBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H23BrO2 |
| Molecular Weight | 363.30 g/mol |
| Exact Mass | 362.08814 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| Methyl 18-bromo-17E-octadecen-5,7,15-triynoate |
| LMFA01090118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Plasma membrane | 0.4209 | 42.09% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.8015 | 80.15% |
| P-glycoprotein substrate | - | 0.8622 | 86.22% |
| CYP3A4 substrate | + | 0.5291 | 52.91% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| 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 | - | 0.6892 | 68.92% |
| 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 | - | 0.7458 | 74.58% |
| Skin irritation | + | 0.6449 | 64.49% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6958 | 69.58% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6256 | 62.56% |
| skin sensitisation | + | 0.7188 | 71.88% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | - | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.7120 | 71.20% |
| Glucocorticoid receptor binding | - | 0.5153 | 51.53% |
| Aromatase binding | - | 0.6213 | 62.13% |
| PPAR gamma | + | 0.6186 | 61.86% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6924 | 69.24% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.53% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.81% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.26% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.59% | 96.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.05% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56935832 |
| LOTUS | LTS0201579 |
| wikiData | Q105172915 |