3-(1,5-Dihydroxyhex-2-enylidene)-5-propan-2-ylpyrrolidine-2,4-dione
| Internal ID | 404ae638-7d46-44de-b75b-3c6e9853be85 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | 3-(1,5-dihydroxyhex-2-enylidene)-5-propan-2-ylpyrrolidine-2,4-dione |
| SMILES (Canonical) | CC(C)C1C(=O)C(=C(C=CCC(C)O)O)C(=O)N1 |
| SMILES (Isomeric) | CC(C)C1C(=O)C(=C(C=CCC(C)O)O)C(=O)N1 |
| InChI | InChI=1S/C13H19NO4/c1-7(2)11-12(17)10(13(18)14-11)9(16)6-4-5-8(3)15/h4,6-8,11,15-16H,5H2,1-3H3,(H,14,18) |
| InChI Key | RXFBQFXEFJVRCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H19NO4 |
| Molecular Weight | 253.29 g/mol |
| Exact Mass | 253.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9300 | 93.00% |
| Caco-2 | - | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6617 | 66.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein substrate | - | 0.8409 | 84.09% |
| CYP3A4 substrate | - | 0.6116 | 61.16% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.9493 | 94.93% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.9100 | 91.00% |
| CYP2C8 inhibition | - | 0.9476 | 94.76% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5540 | 55.40% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8235 | 82.35% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.4106 | 41.06% |
| Estrogen receptor binding | - | 0.7462 | 74.62% |
| Androgen receptor binding | - | 0.5089 | 50.89% |
| Thyroid receptor binding | - | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | - | 0.7246 | 72.46% |
| Aromatase binding | - | 0.7126 | 71.26% |
| PPAR gamma | - | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.9592 | 95.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6389 | 63.89% |
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 | 96.49% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.26% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.71% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.84% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.59% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.19% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.08% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.62% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.92% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.23% | 95.56% |
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| PubChem | 162815510 |
| LOTUS | LTS0214535 |
| wikiData | Q104197024 |