(5S)-5-ethyl-4-hydroxy-3-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
| Internal ID | ad5b49ac-2865-4050-b688-0971d4b6c14b |
| Taxonomy | Organoheterocyclic compounds > Dihydrothiophenes |
| IUPAC Name | (5S)-5-ethyl-4-hydroxy-3-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one |
| SMILES (Canonical) | CCC1(C(=C(C(=O)S1)C)O)C=C(C)C=C |
| SMILES (Isomeric) | CC[C@@]1(C(=C(C(=O)S1)C)O)/C=C(\C)/C=C |
| InChI | InChI=1S/C12H16O2S/c1-5-8(3)7-12(6-2)10(13)9(4)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m0/s1 |
| InChI Key | HBYOKPONWLKKRI-GUOLPTJISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O2S |
| Molecular Weight | 224.32 g/mol |
| Exact Mass | 224.08710092 g/mol |
| Topological Polar Surface Area (TPSA) | 62.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5S)-5-ethyl-4-hydroxy-3-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-ethyl-4-hydroxy-3-methyl-5-1e-2-methylbuta-13-dienylthiophen-2-one.jpg "2D Structure of (5S)-5-ethyl-4-hydroxy-3-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8439 | 84.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5276 | 52.76% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8194 | 81.94% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.9230 | 92.30% |
| CYP3A4 substrate | - | 0.5152 | 51.52% |
| CYP2C9 substrate | + | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8964 | 89.64% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.7439 | 74.39% |
| CYP2C19 inhibition | - | 0.7566 | 75.66% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.8445 | 84.45% |
| CYP2C8 inhibition | - | 0.8956 | 89.56% |
| CYP inhibitory promiscuity | + | 0.5826 | 58.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5126 | 51.26% |
| Eye corrosion | - | 0.9191 | 91.91% |
| Eye irritation | + | 0.8478 | 84.78% |
| Skin irritation | - | 0.6076 | 60.76% |
| Skin corrosion | - | 0.8767 | 87.67% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6707 | 67.07% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6323 | 63.23% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5593 | 55.93% |
| Acute Oral Toxicity (c) | III | 0.7172 | 71.72% |
| Estrogen receptor binding | - | 0.7697 | 76.97% |
| Androgen receptor binding | - | 0.7613 | 76.13% |
| Thyroid receptor binding | - | 0.7230 | 72.30% |
| Glucocorticoid receptor binding | - | 0.7130 | 71.30% |
| Aromatase binding | - | 0.6713 | 67.13% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.77% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.80% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.08% | 94.75% |
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 | 139588947 |
| LOTUS | LTS0026544 |
| wikiData | Q105025544 |