(2R)-2,4-diethyl-5-hydroxy-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one
| Internal ID | 9114bc12-4f8d-46fc-af75-073100c58fc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (2R)-2,4-diethyl-5-hydroxy-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,15H,1,6-7H2,2-4H3/b9-8+/t13-/m1/s1 |
| InChI Key | KDRQPAVHKKVXSL-MMQHEFTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O2S |
| Molecular Weight | 238.35 g/mol |
| Exact Mass | 238.10275099 g/mol |
| Topological Polar Surface Area (TPSA) | 62.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-2,4-diethyl-5-hydroxy-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-24-diethyl-5-hydroxy-2-1e-2-methylbuta-13-dienylthiophen-3-one.jpg "2D Structure of (2R)-2,4-diethyl-5-hydroxy-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.8234 | 82.34% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5459 | 54.59% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7927 | 79.27% |
| P-glycoprotein inhibitior | - | 0.9703 | 97.03% |
| P-glycoprotein substrate | - | 0.9185 | 91.85% |
| CYP3A4 substrate | - | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.6996 | 69.96% |
| CYP2C19 inhibition | - | 0.6826 | 68.26% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.8639 | 86.39% |
| CYP inhibitory promiscuity | + | 0.5872 | 58.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9433 | 94.33% |
| Eye irritation | + | 0.7376 | 73.76% |
| Skin irritation | - | 0.6592 | 65.92% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6401 | 64.01% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5314 | 53.14% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | - | 0.7951 | 79.51% |
| Androgen receptor binding | - | 0.5795 | 57.95% |
| Thyroid receptor binding | - | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | - | 0.7632 | 76.32% |
| Aromatase binding | - | 0.7206 | 72.06% |
| PPAR gamma | - | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.8707 | 87.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9707 | 97.07% |
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 | 93.43% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.43% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.11% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.64% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.28% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6439253 |
| LOTUS | LTS0113186 |
| wikiData | Q105139361 |