methyl (5R,6Z,8E,13Z,15Z)-6,14,16-tribromo-5-hydroxy-10-oxohexadeca-6,8,13,15-tetraenoate
| Internal ID | a4cdaebb-528e-4fa4-89df-d50d4a608f49 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (5R,6Z,8E,13Z,15Z)-6,14,16-tribromo-5-hydroxy-10-oxohexadeca-6,8,13,15-tetraenoate |
| SMILES (Canonical) | COC(=O)CCCC(C(=CC=CC(=O)CCC=C(C=CBr)Br)Br)O |
| SMILES (Isomeric) | COC(=O)CCC[C@H](/C(=C/C=C/C(=O)CC/C=C(/C=C\Br)\Br)/Br)O |
| InChI | InChI=1S/C17H21Br3O4/c1-24-17(23)10-4-9-16(22)15(20)8-3-7-14(21)6-2-5-13(19)11-12-18/h3,5,7-8,11-12,16,22H,2,4,6,9-10H2,1H3/b7-3+,12-11-,13-5-,15-8-/t16-/m1/s1 |
| InChI Key | ICUVBWMMNCNNKR-VSBVARLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21Br3O4 |
| Molecular Weight | 529.10 g/mol |
| Exact Mass | 527.89695 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.7204 | 72.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7886 | 78.86% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4526 | 45.26% |
| P-glycoprotein inhibitior | - | 0.7889 | 78.89% |
| P-glycoprotein substrate | - | 0.6803 | 68.03% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.9369 | 93.69% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.8822 | 88.22% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8218 | 82.18% |
| CYP2C8 inhibition | - | 0.6299 | 62.99% |
| CYP inhibitory promiscuity | - | 0.9419 | 94.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6697 | 66.97% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.7122 | 71.22% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.7116 | 71.16% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7354 | 73.54% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.6924 | 69.24% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6787 | 67.87% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.7643 | 76.43% |
| Estrogen receptor binding | + | 0.7553 | 75.53% |
| Androgen receptor binding | - | 0.8350 | 83.50% |
| Thyroid receptor binding | + | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.6886 | 68.86% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.5397 | 53.97% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7767 | 77.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.39% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.13% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.79% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.38% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.28% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.80% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.39% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.03% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.38% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 51003067 |
| LOTUS | LTS0155695 |
| wikiData | Q105111177 |