Methyl 14,16-dibromohexadeca-7,9,13,15-tetraen-5-ynoate
| Internal ID | e1e1effb-86a2-4666-aa30-41eb38b1ed9b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 14,16-dibromohexadeca-7,9,13,15-tetraen-5-ynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20Br2O2/c1-21-17(20)13-11-9-7-5-3-2-4-6-8-10-12-16(19)14-15-18/h2-4,6,12,14-15H,8-11,13H2,1H3 |
| InChI Key | SBAAQTQXNJMZQF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20Br2O2 |
| Molecular Weight | 416.10 g/mol |
| Exact Mass | 415.98096 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7362 | 73.62% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5524 | 55.24% |
| P-glycoprotein inhibitior | - | 0.7704 | 77.04% |
| P-glycoprotein substrate | - | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.9123 | 91.23% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.6338 | 63.38% |
| CYP2C8 inhibition | - | 0.5570 | 55.70% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5291 | 52.91% |
| Carcinogenicity (trinary) | Non-required | 0.4766 | 47.66% |
| Eye corrosion | + | 0.8711 | 87.11% |
| Eye irritation | - | 0.8782 | 87.82% |
| Skin irritation | + | 0.6328 | 63.28% |
| Skin corrosion | - | 0.7163 | 71.63% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7945 | 79.45% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5914 | 59.14% |
| skin sensitisation | + | 0.5107 | 51.07% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7498 | 74.98% |
| Acute Oral Toxicity (c) | III | 0.6463 | 64.63% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | - | 0.7923 | 79.23% |
| Thyroid receptor binding | + | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | - | 0.5090 | 50.90% |
| Aromatase binding | + | 0.5989 | 59.89% |
| PPAR gamma | + | 0.8384 | 83.84% |
| Honey bee toxicity | - | 0.7528 | 75.28% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8248 | 82.48% |
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 | 94.63% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.31% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.32% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.97% | 96.38% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.39% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.00% | 98.95% |
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 | 162906899 |
| LOTUS | LTS0028695 |
| wikiData | Q105249266 |