[2-Methoxy-6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diynyl] acetate
| Internal ID | 1e53a736-5ac3-46b9-9026-8b519406ced4 |
| Taxonomy | Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes |
| IUPAC Name | [2-methoxy-6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diynyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O3S/c1-4-7-15-10-11-16(20-15)9-6-5-8-14(18-3)12-19-13(2)17/h10-11,14H,12H2,1-3H3 |
| InChI Key | GLXYTGGGIRZIQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O3S |
| Molecular Weight | 286.30 g/mol |
| Exact Mass | 286.06636548 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2-Methoxy-6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diynyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-methoxy-6-5-prop-1-ynylthiophen-2-ylhexa-35-diynyl-acetate.jpg "2D Structure of [2-Methoxy-6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diynyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8185 | 81.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7000 | 70.00% |
| P-glycoprotein inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein substrate | - | 0.7688 | 76.88% |
| CYP3A4 substrate | - | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.7945 | 79.45% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.8099 | 80.99% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.5100 | 51.00% |
| CYP2C8 inhibition | - | 0.8499 | 84.99% |
| CYP inhibitory promiscuity | + | 0.6087 | 60.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7917 | 79.17% |
| Carcinogenicity (trinary) | Non-required | 0.6329 | 63.29% |
| Eye corrosion | - | 0.8133 | 81.33% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.7727 | 77.27% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | - | 0.7367 | 73.67% |
| Hepatotoxicity | + | 0.5726 | 57.26% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4923 | 49.23% |
| Acute Oral Toxicity (c) | III | 0.5510 | 55.10% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.5496 | 54.96% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.6326 | 63.26% |
| Aromatase binding | + | 0.6261 | 62.61% |
| PPAR gamma | - | 0.5569 | 55.69% |
| Honey bee toxicity | - | 0.8640 | 86.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.7573 | 75.73% |
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 | 98.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.50% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.45% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.78% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.05% | 85.30% |
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| PubChem | 25172230 |
| LOTUS | LTS0176401 |
| wikiData | Q105011433 |