(2S)-4-methylidene-5-oxopyrrolidine-2-carboxylic acid
| Internal ID | e6c08942-4394-4c14-a65c-7cacc378cdcf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | C=C1CC(NC1=O)C(=O)O |
| SMILES (Isomeric) | C=C1C[C@H](NC1=O)C(=O)O |
| InChI | InChI=1S/C6H7NO3/c1-3-2-4(6(9)10)7-5(3)8/h4H,1-2H2,(H,7,8)(H,9,10)/t4-/m0/s1 |
| InChI Key | SKPUMUJWZJBTJG-BYPYZUCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H7NO3 |
| Molecular Weight | 141.12 g/mol |
| Exact Mass | 141.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| AKOS006354861 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8810 | 88.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6231 | 62.31% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9543 | 95.43% |
| CYP3A4 substrate | - | 0.7082 | 70.82% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.9818 | 98.18% |
| CYP2C9 inhibition | - | 0.9119 | 91.19% |
| CYP2C19 inhibition | - | 0.9309 | 93.09% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.9205 | 92.05% |
| CYP2C8 inhibition | - | 0.9871 | 98.71% |
| CYP inhibitory promiscuity | - | 0.9880 | 98.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.9575 | 95.75% |
| Eye irritation | + | 0.9432 | 94.32% |
| Skin irritation | - | 0.7625 | 76.25% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8749 | 87.49% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4829 | 48.29% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | - | 0.8647 | 86.47% |
| Androgen receptor binding | - | 0.8645 | 86.45% |
| Thyroid receptor binding | - | 0.8862 | 88.62% |
| Glucocorticoid receptor binding | - | 0.8927 | 89.27% |
| Aromatase binding | - | 0.8241 | 82.41% |
| PPAR gamma | - | 0.8228 | 82.28% |
| Honey bee toxicity | - | 0.9441 | 94.41% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6432 | 64.32% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.74% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.39% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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