methyl 4-[(2R,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate
| Internal ID | f90fb94c-a043-47f1-b325-ca621ab5cbbe |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[(2R,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate |
| SMILES (Canonical) | COC(=O)CCCC1CCC(O1)C#CC=CCCCCCCC=CBr |
| SMILES (Isomeric) | COC(=O)CCC[C@@H]1CC[C@H](O1)C#C/C=C/CCCCCC/C=C/Br |
| InChI | InChI=1S/C21H31BrO3/c1-24-21(23)15-12-14-20-17-16-19(25-20)13-10-8-6-4-2-3-5-7-9-11-18-22/h6,8,11,18-20H,2-5,7,9,12,14-17H2,1H3/b8-6+,18-11+/t19-,20-/m1/s1 |
| InChI Key | ATHZZRJFORDQAQ-WUZONIFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31BrO3 |
| Molecular Weight | 411.40 g/mol |
| Exact Mass | 410.14566 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of methyl 4-[(2R,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-2r5s-5-3e11e-12-bromododeca-311-dien-1-ynyloxolan-2-ylbutanoate.jpg "2D Structure of methyl 4-[(2R,5S)-5-[(3E,11E)-12-bromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.5268 | 52.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5177 | 51.77% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5606 | 56.06% |
| P-glycoprotein inhibitior | - | 0.5364 | 53.64% |
| P-glycoprotein substrate | - | 0.7784 | 77.84% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8306 | 83.06% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.6224 | 62.24% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6549 | 65.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8055 | 80.55% |
| Carcinogenicity (trinary) | Non-required | 0.5342 | 53.42% |
| Eye corrosion | - | 0.5886 | 58.86% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | - | 0.5531 | 55.31% |
| Skin corrosion | - | 0.8635 | 86.35% |
| Ames mutagenesis | - | 0.6532 | 65.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7432 | 74.32% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6164 | 61.64% |
| skin sensitisation | - | 0.6334 | 63.34% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4709 | 47.09% |
| Acute Oral Toxicity (c) | III | 0.6940 | 69.40% |
| Estrogen receptor binding | + | 0.7479 | 74.79% |
| Androgen receptor binding | - | 0.7118 | 71.18% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | - | 0.6561 | 65.61% |
| PPAR gamma | + | 0.7495 | 74.95% |
| Honey bee toxicity | - | 0.8741 | 87.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6524 | 65.24% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.99% | 89.76% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.39% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.96% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.87% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.14% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.11% | 97.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.04% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.11% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.17% | 92.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.98% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.69% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.98% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.20% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16658852 |
| LOTUS | LTS0004703 |
| wikiData | Q104918435 |