(9R,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
| Internal ID | 55634960-3186-4ebc-8d5a-fed73bb7f92a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (9R,10S)-16-bromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrO4/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h4-6,9-10,13-15,18-19H,3,7-8,11-12H2,(H,20,21)/t14-,15+/m1/s1 |
| InChI Key | CMLHOHSLXZMHDU-CABCVRRESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21BrO4 |
| Molecular Weight | 357.24 g/mol |
| Exact Mass | 356.06232 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7609 | 76.09% |
| Caco-2 | - | 0.8070 | 80.70% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7017 | 70.17% |
| P-glycoprotein inhibitior | - | 0.8700 | 87.00% |
| P-glycoprotein substrate | - | 0.8219 | 82.19% |
| CYP3A4 substrate | + | 0.5424 | 54.24% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.7553 | 75.53% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.9097 | 90.97% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.7451 | 74.51% |
| CYP2C8 inhibition | - | 0.8019 | 80.19% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7308 | 73.08% |
| Carcinogenicity (trinary) | Non-required | 0.4323 | 43.23% |
| Eye corrosion | + | 0.4511 | 45.11% |
| Eye irritation | - | 0.8907 | 89.07% |
| Skin irritation | - | 0.5309 | 53.09% |
| Skin corrosion | + | 0.7367 | 73.67% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6320 | 63.20% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5673 | 56.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7853 | 78.53% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5620 | 56.20% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | + | 0.6480 | 64.80% |
| Androgen receptor binding | - | 0.7261 | 72.61% |
| Thyroid receptor binding | - | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | - | 0.5587 | 55.87% |
| Aromatase binding | - | 0.5238 | 52.38% |
| PPAR gamma | + | 0.7138 | 71.38% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4867 | 48.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.70% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.46% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.64% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.98% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.44% | 97.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.64% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.77% | 96.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.98% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.89% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.81% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162968225 |
| LOTUS | LTS0059454 |
| wikiData | Q104964814 |