18-bromo-17E-octadecen-5,7,15-triynoic acid
| Internal ID | e5450574-c4f1-4ed0-b158-81783477d9e2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (E)-18-bromooctadec-17-en-5,7,15-triynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h15,17H,1-3,5,7,9,12,14,16H2,(H,20,21)/b17-15+ |
| InChI Key | OXVNISBZKQCMOO-BMRADRMJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H21BrO2 |
| Molecular Weight | 349.30 g/mol |
| Exact Mass | 348.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 17-Octadecene-5,7,15-triynoic acid, 18-bromo-, (E)- |
| (E)-18-bromooctadec-17-en-5,7,15-triynoic acid |
| CHEBI:186541 |
| LMFA01090031 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.7101 | 71.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.8820 | 88.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8157 | 81.57% |
| P-glycoprotein inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | + | 0.5930 | 59.30% |
| CYP2C8 inhibition | - | 0.7689 | 76.89% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6214 | 62.14% |
| Carcinogenicity (trinary) | Non-required | 0.4377 | 43.77% |
| Eye corrosion | + | 0.9367 | 93.67% |
| Eye irritation | - | 0.5863 | 58.63% |
| Skin irritation | + | 0.7092 | 70.92% |
| Skin corrosion | - | 0.5321 | 53.21% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3914 | 39.14% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | + | 0.9139 | 91.39% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7641 | 76.41% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.7326 | 73.26% |
| Androgen receptor binding | - | 0.7140 | 71.40% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.5418 | 54.18% |
| Aromatase binding | - | 0.6197 | 61.97% |
| PPAR gamma | + | 0.8098 | 80.98% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8459 | 84.59% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.96% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.64% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.09% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.78% | 96.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.82% | 97.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.54% | 92.26% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5312954 |
| LOTUS | LTS0253431 |
| wikiData | Q76303404 |