[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
| Internal ID | 23b20c8b-2c70-4282-a2db-6a267ad008d8 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O4S/c1-18(15,16)11-5-10-17-13(14)9-8-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/b9-8+,11-5+ |
| InChI Key | XKWYWPLJJOFUCZ-SXGHKVHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H14O4S |
| Molecular Weight | 266.31 g/mol |
| Exact Mass | 266.06128010 g/mol |
| Topological Polar Surface Area (TPSA) | 68.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 79087-90-4 |
| NSC-369855 |
![2D Structure of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e-3-methylsulfonylprop-2-enyl-e-3-phenylprop-2-enoate.jpg "2D Structure of [(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | + | 0.8606 | 86.06% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6263 | 62.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7563 | 75.63% |
| P-glycoprotein inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein substrate | - | 0.9579 | 95.79% |
| CYP3A4 substrate | - | 0.5941 | 59.41% |
| CYP2C9 substrate | + | 0.5547 | 55.47% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.7537 | 75.37% |
| CYP2C19 inhibition | - | 0.6870 | 68.70% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.6835 | 68.35% |
| CYP2C8 inhibition | - | 0.5650 | 56.50% |
| CYP inhibitory promiscuity | - | 0.7973 | 79.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5367 | 53.67% |
| Carcinogenicity (trinary) | Non-required | 0.7022 | 70.22% |
| Eye corrosion | - | 0.6822 | 68.22% |
| Eye irritation | + | 0.7837 | 78.37% |
| Skin irritation | - | 0.6553 | 65.53% |
| Skin corrosion | - | 0.8170 | 81.70% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4510 | 45.10% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.4745 | 47.45% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5615 | 56.15% |
| Acute Oral Toxicity (c) | III | 0.6162 | 61.62% |
| Estrogen receptor binding | - | 0.5305 | 53.05% |
| Androgen receptor binding | + | 0.8058 | 80.58% |
| Thyroid receptor binding | - | 0.8147 | 81.47% |
| Glucocorticoid receptor binding | - | 0.8318 | 83.18% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | - | 0.8045 | 80.45% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.32% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5384885 |
| LOTUS | LTS0269488 |
| wikiData | Q105329754 |