18,18-Dibromo-17-octadecene-5,7-diynoic acid methyl ester
| Internal ID | c8122f8b-d040-4ee0-93b0-e66f6008ef71 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 18,18-dibromooctadec-17-en-5,7-diynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24Br2O2/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h15H,1-3,5,7,9,11-14,16H2,(H,21,22) |
| InChI Key | CIBAGAXCIIWJSS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H24Br2O2 |
| Molecular Weight | 432.20 g/mol |
| Exact Mass | 432.01226 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.5781 | 57.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6170 | 61.70% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8689 | 86.89% |
| OATP1B3 inhibitior | + | 0.9050 | 90.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7665 | 76.65% |
| P-glycoprotein inhibitior | - | 0.8341 | 83.41% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.5670 | 56.70% |
| CYP2C9 substrate | + | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.7649 | 76.49% |
| CYP2C9 inhibition | - | 0.6449 | 64.49% |
| CYP2C19 inhibition | - | 0.8714 | 87.14% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.5557 | 55.57% |
| CYP2C8 inhibition | - | 0.8367 | 83.67% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6226 | 62.26% |
| Carcinogenicity (trinary) | Non-required | 0.4461 | 44.61% |
| Eye corrosion | + | 0.7399 | 73.99% |
| Eye irritation | + | 0.7540 | 75.40% |
| Skin irritation | - | 0.5143 | 51.43% |
| Skin corrosion | - | 0.7612 | 76.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6577 | 65.77% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7436 | 74.36% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | - | 0.5760 | 57.60% |
| Androgen receptor binding | - | 0.6908 | 69.08% |
| Thyroid receptor binding | + | 0.6587 | 65.87% |
| Glucocorticoid receptor binding | + | 0.5728 | 57.28% |
| Aromatase binding | - | 0.6599 | 65.99% |
| PPAR gamma | + | 0.7856 | 78.56% |
| Honey bee toxicity | - | 0.9142 | 91.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 | 95.18% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.22% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.99% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.78% | 97.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 80.62% | 91.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.25% | 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 | 129861907 |
| LOTUS | LTS0060073 |
| wikiData | Q104959565 |