(E)-3-(2,5-dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl)acrylic acid
| Internal ID | 50239c72-2df3-43cd-9b74-c3de50f0ce35 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | (E)-3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h3-4H,5H2,1-2H3,(H,13,14)/b4-3+ |
| InChI Key | NJELHZGOSAFVJP-ONEGZZNKSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C10H11NO4 |
| Molecular Weight | 209.20 g/mol |
| Exact Mass | 209.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (E)-3-[2,5-Dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl]acrylic acid |
| RefChem:906371 |
| E)-3-(2,5-dioxo-3-(propan-2-ylidene)pyrrolidin-1-yl)acrylic acid |
| CHEBI:202555 |
| (E)-3-(2,5-dioxo-3-propan-2-ylidenepyrrolidin-1-yl)prop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9515 | 95.15% |
| Caco-2 | + | 0.6542 | 65.42% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein inhibitior | - | 0.9831 | 98.31% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | - | 0.6045 | 60.45% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.9909 | 99.09% |
| CYP2C9 inhibition | - | 0.8539 | 85.39% |
| CYP2C19 inhibition | - | 0.7699 | 76.99% |
| CYP2D6 inhibition | - | 0.9116 | 91.16% |
| CYP1A2 inhibition | - | 0.8323 | 83.23% |
| CYP2C8 inhibition | - | 0.9749 | 97.49% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5539 | 55.39% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | + | 0.8863 | 88.63% |
| Skin irritation | - | 0.7383 | 73.83% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9119 | 91.19% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6853 | 68.53% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5545 | 55.45% |
| Acute Oral Toxicity (c) | III | 0.5820 | 58.20% |
| Estrogen receptor binding | - | 0.8863 | 88.63% |
| Androgen receptor binding | - | 0.7770 | 77.70% |
| Thyroid receptor binding | - | 0.7664 | 76.64% |
| Glucocorticoid receptor binding | - | 0.6945 | 69.45% |
| Aromatase binding | - | 0.5803 | 58.03% |
| PPAR gamma | - | 0.5088 | 50.88% |
| Honey bee toxicity | - | 0.9758 | 97.58% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7795 | 77.95% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.71% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129845797 |
| LOTUS | LTS0007805 |
| wikiData | Q77372067 |