18-Bromo-15-hydroxyoctadeca-12,16,17-trienoic acid
| Internal ID | e7352af6-12f4-4047-adfe-cd93f38e8b7f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 18-bromo-15-hydroxyoctadeca-12,16,17-trienoic acid |
| SMILES (Canonical) | C(CCCCCC(=O)O)CCCCC=CCC(C=C=CBr)O |
| SMILES (Isomeric) | C(CCCCCC(=O)O)CCCCC=CCC(C=C=CBr)O |
| 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/h8,10,14,16-17,20H,1-7,9,11,13,15H2,(H,21,22) |
| InChI Key | RBYYPRIJRZKHRI-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 | 5.00 |
| 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 | - | 0.7297 | 72.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6064 | 60.64% |
| P-glycoprotein inhibitior | - | 0.8161 | 81.61% |
| P-glycoprotein substrate | - | 0.9321 | 93.21% |
| CYP3A4 substrate | - | 0.5609 | 56.09% |
| 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 | - | 0.8648 | 86.48% |
| 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 | - | 0.7734 | 77.34% |
| Skin irritation | - | 0.5476 | 54.76% |
| Skin corrosion | - | 0.7570 | 75.70% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7586 | 75.86% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| 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 | - | 0.7675 | 76.75% |
| Acute Oral Toxicity (c) | III | 0.7731 | 77.31% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | - | 0.8557 | 85.57% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.5240 | 52.40% |
| PPAR gamma | + | 0.7200 | 72.00% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| 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 | 96.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.59% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.05% | 85.94% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.50% | 92.26% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.06% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.04% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.66% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.46% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76463659 |
| LOTUS | LTS0108471 |
| wikiData | Q105233437 |