(3Z,5R)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione
| Internal ID | 8eee23cd-4878-4c73-8e43-b70858c4d9c1 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (3Z,5R)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-/t5-,8-/m1/s1 |
| InChI Key | CGMTUJFWROPELF-KWTLAKOMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H15NO3 |
| Molecular Weight | 197.23 g/mol |
| Exact Mass | 197.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 73136-08-0 |
![2D Structure of (3Z,5R)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/rel-r-3-acetyl-5-r-sec-butyl-4-hydroxy-1h-pyrrol-25h-one.jpg "2D Structure of (3Z,5R)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.5739 | 57.39% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6316 | 63.16% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.9582 | 95.82% |
| P-glycoprotein substrate | - | 0.8228 | 82.28% |
| CYP3A4 substrate | - | 0.6915 | 69.15% |
| CYP2C9 substrate | + | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.8984 | 89.84% |
| CYP3A4 inhibition | - | 0.9129 | 91.29% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.8298 | 82.98% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.7658 | 76.58% |
| CYP2C8 inhibition | - | 0.9819 | 98.19% |
| CYP inhibitory promiscuity | - | 0.7480 | 74.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8328 | 83.28% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7076 | 70.76% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6175 | 61.75% |
| Acute Oral Toxicity (c) | II | 0.5434 | 54.34% |
| Estrogen receptor binding | - | 0.7630 | 76.30% |
| Androgen receptor binding | - | 0.7795 | 77.95% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | - | 0.8481 | 84.81% |
| Aromatase binding | - | 0.8257 | 82.57% |
| PPAR gamma | - | 0.8519 | 85.19% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.4945 | 49.45% |
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 | 97.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.18% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.05% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145709976 |
| LOTUS | LTS0018654 |
| wikiData | Q104957907 |