methyl (5S,6Z,8E,10S,13Z,15Z)-6,14,16-tribromo-5,10-dihydroxyhexadeca-6,8,13,15-tetraenoate
| Internal ID | b871ecba-240d-447c-bf37-3852d8e5035b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (5S,6Z,8E,10S,13Z,15Z)-6,14,16-tribromo-5,10-dihydroxyhexadeca-6,8,13,15-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23Br3O4/c1-24-17(23)10-4-9-16(22)15(20)8-3-7-14(21)6-2-5-13(19)11-12-18/h3,5,7-8,11-12,14,16,21-22H,2,4,6,9-10H2,1H3/b7-3+,12-11-,13-5-,15-8-/t14-,16-/m0/s1 |
| InChI Key | PZQIBWALFKMMQV-ROVXPYQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H23Br3O4 |
| Molecular Weight | 531.10 g/mol |
| Exact Mass | 529.91260 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9461 | 94.61% |
| Caco-2 | - | 0.6153 | 61.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7602 | 76.02% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein inhibitior | - | 0.8316 | 83.16% |
| P-glycoprotein substrate | - | 0.7050 | 70.50% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 0.8323 | 83.23% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.9408 | 94.08% |
| CYP2C9 inhibition | - | 0.8581 | 85.81% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.7741 | 77.41% |
| CYP2C8 inhibition | - | 0.6662 | 66.62% |
| CYP inhibitory promiscuity | - | 0.8849 | 88.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6697 | 66.97% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.7873 | 78.73% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.6529 | 65.29% |
| Skin corrosion | - | 0.7203 | 72.03% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7948 | 79.48% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7089 | 70.89% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6787 | 67.87% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.7487 | 74.87% |
| Estrogen receptor binding | + | 0.7713 | 77.13% |
| Androgen receptor binding | - | 0.8648 | 86.48% |
| Thyroid receptor binding | + | 0.6260 | 62.60% |
| Glucocorticoid receptor binding | + | 0.6149 | 61.49% |
| Aromatase binding | + | 0.5522 | 55.22% |
| PPAR gamma | + | 0.5603 | 56.03% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7013 | 70.13% |
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 | 95.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.58% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.61% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.22% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.85% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.50% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.14% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.46% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.69% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.59% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51003066 |
| LOTUS | LTS0010013 |
| wikiData | Q105217082 |