[(2R)-1-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate
| Internal ID | ee9d63f4-b66e-48de-853a-1848350ad9de |
| Taxonomy | Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes |
| IUPAC Name | [(2R)-1-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate |
| SMILES (Canonical) | CC#CC#CC1=CC=C(S1)C#CC(CO)OC(=O)C |
| SMILES (Isomeric) | CC#CC#CC1=CC=C(S1)C#C[C@H](CO)OC(=O)C |
| InChI | InChI=1S/C15H12O3S/c1-3-4-5-6-14-9-10-15(19-14)8-7-13(11-16)18-12(2)17/h9-10,13,16H,11H2,1-2H3/t13-/m1/s1 |
| InChI Key | TZEKTGLAGQXDSY-CYBMUJFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O3S |
| Molecular Weight | 272.30 g/mol |
| Exact Mass | 272.05071541 g/mol |
| Topological Polar Surface Area (TPSA) | 74.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-1-hydroxy-4-5-penta-13-diynylthiophen-2-ylbut-3-yn-2-yl-acetate.jpg "2D Structure of [(2R)-1-hydroxy-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | - | 0.6232 | 62.32% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8189 | 81.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein inhibitior | - | 0.9165 | 91.65% |
| P-glycoprotein substrate | - | 0.8964 | 89.64% |
| CYP3A4 substrate | - | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.6781 | 67.81% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.6414 | 64.14% |
| CYP2C8 inhibition | - | 0.9074 | 90.74% |
| CYP inhibitory promiscuity | + | 0.5955 | 59.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7917 | 79.17% |
| Carcinogenicity (trinary) | Non-required | 0.6130 | 61.30% |
| Eye corrosion | - | 0.8523 | 85.23% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | - | 0.7480 | 74.80% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4771 | 47.71% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | + | 0.5172 | 51.72% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5658 | 56.58% |
| Acute Oral Toxicity (c) | III | 0.5402 | 54.02% |
| Estrogen receptor binding | + | 0.6316 | 63.16% |
| Androgen receptor binding | + | 0.6702 | 67.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6397 | 63.97% |
| Aromatase binding | + | 0.6702 | 67.02% |
| PPAR gamma | - | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | - | 0.4484 | 44.84% |
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 | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162848225 |
| LOTUS | LTS0252507 |
| wikiData | Q105268058 |