(9E,15E)-18-bromooctadeca-9,15-dien-5,7,17-triynoic acid
| Internal ID | e18697ef-1ede-483d-a672-fbe9b5beaf5b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (9E,15E)-18-bromooctadeca-9,15-dien-5,7,17-triynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,11,13H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,13-11+ |
| InChI Key | QEUOZGGZDVOBGG-JKWAYVKBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H19BrO2 |
| Molecular Weight | 347.20 g/mol |
| Exact Mass | 346.05684 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| BDBM50478568 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.7158 | 71.58% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5676 | 56.76% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.7969 | 79.69% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | - | 0.8550 | 85.50% |
| P-glycoprotein substrate | - | 0.9221 | 92.21% |
| CYP3A4 substrate | - | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.8135 | 81.35% |
| CYP2C9 inhibition | - | 0.7164 | 71.64% |
| CYP2C19 inhibition | - | 0.9208 | 92.08% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | + | 0.5655 | 56.55% |
| CYP2C8 inhibition | - | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | - | 0.9325 | 93.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6114 | 61.14% |
| Carcinogenicity (trinary) | Non-required | 0.3801 | 38.01% |
| Eye corrosion | + | 0.9521 | 95.21% |
| Eye irritation | - | 0.5780 | 57.80% |
| Skin irritation | + | 0.7950 | 79.50% |
| Skin corrosion | + | 0.8931 | 89.31% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5329 | 53.29% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7348 | 73.48% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | III | 0.4427 | 44.27% |
| Estrogen receptor binding | + | 0.6523 | 65.23% |
| Androgen receptor binding | - | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.5754 | 57.54% |
| Aromatase binding | - | 0.4832 | 48.32% |
| PPAR gamma | + | 0.8320 | 83.20% |
| Honey bee toxicity | - | 0.8916 | 89.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7198 | 71.98% |
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 | 94.09% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.98% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.83% | 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 | 10089023 |
| LOTUS | LTS0041847 |
| wikiData | Q105219397 |