(2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
| Internal ID | c4619270-68df-4871-a6ea-8a5a837caab7 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO5/c1-19-14-11(5-6-13(18)17-7-3-4-8-17)9-12-15(16(14)20-2)22-10-21-12/h5-6,9H,3-4,7-8,10H2,1-2H3/b6-5+ |
| InChI Key | KEZQPEQTIXBYKJ-AATRIKPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| STK692854 |
| AKOS005604364 |
| NSC-818318 |
| (2E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one |
| (E)-3-(6,7-DIMETHOXY-1,3-BENZODIOXOL-5-YL)-1-(1-PYRROLIDINYL)-2-PROPEN-1-ONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.8690 | 86.90% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4409 | 44.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5848 | 58.48% |
| BSEP inhibitior | + | 0.8277 | 82.77% |
| P-glycoprotein inhibitior | - | 0.8862 | 88.62% |
| P-glycoprotein substrate | - | 0.8520 | 85.20% |
| CYP3A4 substrate | - | 0.5192 | 51.92% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8204 | 82.04% |
| CYP3A4 inhibition | + | 0.6399 | 63.99% |
| CYP2C9 inhibition | - | 0.7166 | 71.66% |
| CYP2C19 inhibition | + | 0.5137 | 51.37% |
| CYP2D6 inhibition | - | 0.6934 | 69.34% |
| CYP1A2 inhibition | - | 0.5308 | 53.08% |
| CYP2C8 inhibition | - | 0.8492 | 84.92% |
| CYP inhibitory promiscuity | + | 0.5077 | 50.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9340 | 93.40% |
| Carcinogenicity (trinary) | Non-required | 0.5430 | 54.30% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.7862 | 78.62% |
| Skin irritation | - | 0.7841 | 78.41% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6536 | 65.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5214 | 52.14% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8341 | 83.41% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7898 | 78.98% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.8193 | 81.93% |
| Androgen receptor binding | + | 0.6053 | 60.53% |
| Thyroid receptor binding | + | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.6378 | 63.78% |
| Aromatase binding | + | 0.7068 | 70.68% |
| PPAR gamma | - | 0.5521 | 55.21% |
| Honey bee toxicity | - | 0.9150 | 91.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | + | 0.7602 | 76.02% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.96% | 83.57% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.90% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.51% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.00% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.95% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.58% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.30% | 90.24% |
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 | 12314019 |
| LOTUS | LTS0246173 |
| wikiData | Q105140271 |