4-acetyl-1-dec-2-enoyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
| Internal ID | 771a3c4d-d265-48f9-bac0-7b572c13e307 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | 4-acetyl-1-dec-2-enoyl-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one |
| SMILES (Canonical) | CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C |
| SMILES (Isomeric) | CCCCCCCC=CC(=O)N1C(C(=C(C1=O)C(=O)C)O)CC(C)C |
| InChI | InChI=1S/C20H31NO4/c1-5-6-7-8-9-10-11-12-17(23)21-16(13-14(2)3)19(24)18(15(4)22)20(21)25/h11-12,14,16,24H,5-10,13H2,1-4H3 |
| InChI Key | GNGSBVNLHSNSDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31NO4 |
| Molecular Weight | 349.50 g/mol |
| Exact Mass | 349.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6741 | 67.41% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | - | 0.4677 | 46.77% |
| P-glycoprotein inhibitior | - | 0.6972 | 69.72% |
| P-glycoprotein substrate | - | 0.6203 | 62.03% |
| CYP3A4 substrate | + | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8906 | 89.06% |
| CYP3A4 inhibition | - | 0.8186 | 81.86% |
| CYP2C9 inhibition | - | 0.7613 | 76.13% |
| CYP2C19 inhibition | - | 0.7535 | 75.35% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.7511 | 75.11% |
| CYP2C8 inhibition | - | 0.7709 | 77.09% |
| CYP inhibitory promiscuity | - | 0.8177 | 81.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5802 | 58.02% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7525 | 75.25% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3730 | 37.30% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.7013 | 70.13% |
| Estrogen receptor binding | - | 0.5434 | 54.34% |
| Androgen receptor binding | + | 0.6241 | 62.41% |
| Thyroid receptor binding | + | 0.5406 | 54.06% |
| Glucocorticoid receptor binding | + | 0.6614 | 66.14% |
| Aromatase binding | - | 0.5792 | 57.92% |
| PPAR gamma | + | 0.8494 | 84.94% |
| Honey bee toxicity | - | 0.9517 | 95.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7651 | 76.51% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 98.98% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.29% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.52% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.27% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.44% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.05% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.23% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.89% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.45% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.36% | 94.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.15% | 85.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.91% | 91.19% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.49% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.27% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.11% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.79% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76170343 |
| LOTUS | LTS0098040 |
| wikiData | Q104667127 |