18-Bromo-15-hydroxyoctadeca-13,16,17-trienoic acid
| Internal ID | 9e344cf2-7d65-486a-ba18-692a176c6dcb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 18-bromo-15-hydroxyoctadeca-13,16,17-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H29BrO3/c19-16-12-14-17(20)13-10-8-6-4-2-1-3-5-7-9-11-15-18(21)22/h10,13-14,16-17,20H,1-9,11,15H2,(H,21,22) |
| InChI Key | SDLIXPWBLXJLCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29BrO3 |
| Molecular Weight | 373.30 g/mol |
| Exact Mass | 372.13001 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.7024 | 70.24% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8459 | 84.59% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6074 | 60.74% |
| P-glycoprotein inhibitior | - | 0.8193 | 81.93% |
| P-glycoprotein substrate | - | 0.9416 | 94.16% |
| CYP3A4 substrate | - | 0.5838 | 58.38% |
| CYP2C9 substrate | + | 0.6037 | 60.37% |
| CYP2D6 substrate | - | 0.8352 | 83.52% |
| CYP3A4 inhibition | - | 0.8854 | 88.54% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.8221 | 82.21% |
| CYP2C8 inhibition | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6924 | 69.24% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | + | 0.7695 | 76.95% |
| Eye irritation | - | 0.6808 | 68.08% |
| Skin irritation | - | 0.5476 | 54.76% |
| Skin corrosion | - | 0.7570 | 75.70% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7884 | 78.84% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6312 | 63.12% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7843 | 78.43% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | III | 0.7731 | 77.31% |
| Estrogen receptor binding | + | 0.6859 | 68.59% |
| Androgen receptor binding | - | 0.8733 | 87.33% |
| Thyroid receptor binding | + | 0.6957 | 69.57% |
| Glucocorticoid receptor binding | + | 0.7680 | 76.80% |
| Aromatase binding | - | 0.5767 | 57.67% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7665 | 76.65% |
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 | 96.59% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.67% | 92.26% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.59% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.44% | 97.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.44% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.43% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.08% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.63% | 97.21% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 80.65% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76463660 |
| LOTUS | LTS0210676 |
| wikiData | Q105250721 |