[(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] 3-methylbutanoate
| Internal ID | a44037f6-8909-41cf-b16b-57d9eab9f08b |
| Taxonomy | Organoheterocyclic compounds > Bi- and oligothiophenes |
| IUPAC Name | [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC(C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)OC[C@@H](C#CC1=CC=C(S1)C2=CC=CS2)OC(=O)C |
| InChI | InChI=1S/C19H20O4S2/c1-13(2)11-19(21)22-12-15(23-14(3)20)6-7-16-8-9-18(25-16)17-5-4-10-24-17/h4-5,8-10,13,15H,11-12H2,1-3H3/t15-/m1/s1 |
| InChI Key | IPCJKRNSTDIJDY-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O4S2 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.08030146 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-acetyloxy-4-5-thiophen-2-ylthiophen-2-ylbut-3-ynyl-3-methylbutanoate.jpg "2D Structure of [(2R)-2-acetyloxy-4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9573 | 95.73% |
| Caco-2 | - | 0.5192 | 51.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7803 | 78.03% |
| P-glycoprotein inhibitior | - | 0.5526 | 55.26% |
| P-glycoprotein substrate | - | 0.7079 | 70.79% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | + | 0.5931 | 59.31% |
| CYP2C9 inhibition | + | 0.5055 | 50.55% |
| CYP2C19 inhibition | - | 0.5713 | 57.13% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | - | 0.6204 | 62.04% |
| CYP2C8 inhibition | - | 0.7266 | 72.66% |
| CYP inhibitory promiscuity | + | 0.6514 | 65.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7367 | 73.67% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9605 | 96.05% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.8800 | 88.00% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8698 | 86.98% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.6460 | 64.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | + | 0.5672 | 56.72% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.6324 | 63.24% |
| Aromatase binding | + | 0.5439 | 54.39% |
| PPAR gamma | - | 0.5423 | 54.23% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5005 | 50.05% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 98.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.10% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.73% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.95% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.06% | 85.30% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.70% | 92.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.86% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.68% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163068236 |
| LOTUS | LTS0173927 |
| wikiData | Q105117060 |