(2S)-2-[(1R)-11,11-dibromo-1-methoxyundeca-2,10-dienyl]oxolane
| Internal ID | 91702405-832a-465f-9266-a7ea28ae128c |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2S)-2-[(1R)-11,11-dibromo-1-methoxyundeca-2,10-dienyl]oxolane |
| SMILES (Canonical) | COC(C=CCCCCCCC=C(Br)Br)C1CCCO1 |
| SMILES (Isomeric) | CO[C@H](C=CCCCCCCC=C(Br)Br)[C@@H]1CCCO1 |
| InChI | InChI=1S/C16H26Br2O2/c1-19-14(15-11-9-13-20-15)10-7-5-3-2-4-6-8-12-16(17)18/h7,10,12,14-15H,2-6,8-9,11,13H2,1H3/t14-,15+/m1/s1 |
| InChI Key | PEUQTGHGULKWLT-CABCVRRESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26Br2O2 |
| Molecular Weight | 410.20 g/mol |
| Exact Mass | 410.02791 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R)-11,11-dibromo-1-methoxyundeca-2,10-dienyl]oxolane](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-1r-1111-dibromo-1-methoxyundeca-210-dienyloxolane.jpg "2D Structure of (2S)-2-[(1R)-11,11-dibromo-1-methoxyundeca-2,10-dienyl]oxolane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8708 | 87.08% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.6453 | 64.53% |
| P-glycoprotein substrate | - | 0.7758 | 77.58% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7137 | 71.37% |
| CYP3A4 inhibition | - | 0.9026 | 90.26% |
| CYP2C9 inhibition | - | 0.7634 | 76.34% |
| CYP2C19 inhibition | - | 0.5749 | 57.49% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.5635 | 56.35% |
| CYP2C8 inhibition | - | 0.7187 | 71.87% |
| CYP inhibitory promiscuity | + | 0.5930 | 59.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.4408 | 44.08% |
| Eye corrosion | - | 0.7610 | 76.10% |
| Eye irritation | - | 0.6791 | 67.91% |
| Skin irritation | - | 0.6237 | 62.37% |
| Skin corrosion | - | 0.8750 | 87.50% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7900 | 79.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.5613 | 56.13% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8094 | 80.94% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | + | 0.6516 | 65.16% |
| Androgen receptor binding | - | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.6043 | 60.43% |
| Aromatase binding | - | 0.5875 | 58.75% |
| PPAR gamma | + | 0.6505 | 65.05% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4721 | 47.21% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.18% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.67% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.55% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.44% | 90.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.34% | 92.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.92% | 95.58% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.59% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.76% | 97.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.44% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.12% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.01% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.96% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.41% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.98% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.75% | 95.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162959173 |
| LOTUS | LTS0035966 |
| wikiData | Q105207369 |