methyl 4-[(2R,5S)-5-[(3E)-12,12-dibromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate
| Internal ID | de4a069e-6819-4af9-91c9-77fec05ff2ee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 4-[(2R,5S)-5-[(3E)-12,12-dibromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30Br2O3/c1-25-21(24)15-11-13-19-17-16-18(26-19)12-9-7-5-3-2-4-6-8-10-14-20(22)23/h5,7,14,18-19H,2-4,6,8,10-11,13,15-17H2,1H3/b7-5+/t18-,19-/m1/s1 |
| InChI Key | AIIDCWNEJSWFIC-VRKMBTERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30Br2O3 |
| Molecular Weight | 490.30 g/mol |
| Exact Mass | 490.05412 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.41 |
| 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)-12,12-dibromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-2r5s-5-3e-1212-dibromododeca-311-dien-1-ynyloxolan-2-ylbutanoate.jpg "2D Structure of methyl 4-[(2R,5S)-5-[(3E)-12,12-dibromododeca-3,11-dien-1-ynyl]oxolan-2-yl]butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5413 | 54.13% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5681 | 56.81% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4536 | 45.36% |
| P-glycoprotein inhibitior | - | 0.4883 | 48.83% |
| P-glycoprotein substrate | - | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.7721 | 77.21% |
| CYP2C9 inhibition | - | 0.7211 | 72.11% |
| CYP2C19 inhibition | - | 0.6863 | 68.63% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.5963 | 59.63% |
| CYP2C8 inhibition | + | 0.4669 | 46.69% |
| CYP inhibitory promiscuity | - | 0.5417 | 54.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7786 | 77.86% |
| Carcinogenicity (trinary) | Non-required | 0.4958 | 49.58% |
| Eye corrosion | - | 0.7777 | 77.77% |
| Eye irritation | - | 0.8569 | 85.69% |
| Skin irritation | - | 0.6545 | 65.45% |
| Skin corrosion | - | 0.8864 | 88.64% |
| Ames mutagenesis | - | 0.6932 | 69.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7480 | 74.80% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.6544 | 65.44% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.6680 | 66.80% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | - | 0.7045 | 70.45% |
| Thyroid receptor binding | - | 0.5057 | 50.57% |
| Glucocorticoid receptor binding | + | 0.5924 | 59.24% |
| Aromatase binding | - | 0.6579 | 65.79% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6324 | 63.24% |
| Fish aquatic toxicity | + | 0.9589 | 95.89% |
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 | 98.47% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.01% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.63% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.88% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.64% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.48% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.00% | 92.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.90% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.47% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.36% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.69% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.33% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.09% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.65% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.55% | 89.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.25% | 96.43% |
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 | 102083486 |
| LOTUS | LTS0270525 |
| wikiData | Q104912804 |