16,18-dibromo-(15E,17Z)-octadeca-15,17-diene-5,7-diynoic acid methyl ester
| Internal ID | 89c3681a-c0be-4b19-a376-be898f39bd34 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (15E,17Z)-16,18-dibromooctadeca-15,17-dien-5,7-diynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22Br2O2/c19-16-15-17(20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)22/h13,15-16H,1,3,5,7,9-12,14H2,(H,21,22)/b16-15-,17-13+ |
| InChI Key | RLRJXJRYJUCIAH-FGNGAWNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H22Br2O2 |
| Molecular Weight | 430.20 g/mol |
| Exact Mass | 429.99661 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.5527 | 55.27% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6273 | 62.73% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8374 | 83.74% |
| P-glycoprotein inhibitior | - | 0.8438 | 84.38% |
| P-glycoprotein substrate | - | 0.9131 | 91.31% |
| CYP3A4 substrate | - | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.6503 | 65.03% |
| CYP2C19 inhibition | - | 0.8941 | 89.41% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | - | 0.9172 | 91.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6226 | 62.26% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | + | 0.8407 | 84.07% |
| Eye irritation | - | 0.6067 | 60.67% |
| Skin irritation | + | 0.5460 | 54.60% |
| Skin corrosion | - | 0.7010 | 70.10% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | + | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7436 | 74.36% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6465 | 64.65% |
| Acute Oral Toxicity (c) | III | 0.5203 | 52.03% |
| Estrogen receptor binding | + | 0.5359 | 53.59% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5310 | 53.10% |
| PPAR gamma | + | 0.8387 | 83.87% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9137 | 91.37% |
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 | 97.32% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.18% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.40% | 97.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.81% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.70% | 91.11% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 80.91% | 91.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.64% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587412 |
| LOTUS | LTS0025119 |
| wikiData | Q77565407 |