1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione
| Internal ID | 5fe6b92b-4b37-4870-be1b-f2a1457a7e66 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | 1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3 |
| InChI Key | HMWIYUSLKIYYER-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H25NO2 |
| Molecular Weight | 251.36 g/mol |
| Exact Mass | 251.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 37.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEMBL2269640 |
| 1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione |
| 1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione |
| MEGxm0_000407 |
| ACon0_000689 |
| BDBM50488038 |
| Q27138740 |
| 1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7906 | 79.06% |
| Blood Brain Barrier | + | 0.9580 | 95.80% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5543 | 55.43% |
| P-glycoprotein inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein substrate | - | 0.5953 | 59.53% |
| CYP3A4 substrate | - | 0.5948 | 59.48% |
| CYP2C9 substrate | + | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.9318 | 93.18% |
| CYP2C9 inhibition | - | 0.7185 | 71.85% |
| CYP2C19 inhibition | + | 0.5160 | 51.60% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.5772 | 57.72% |
| CYP2C8 inhibition | - | 0.9212 | 92.12% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.9395 | 93.95% |
| Eye irritation | - | 0.5643 | 56.43% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.8243 | 82.43% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4126 | 41.26% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.7109 | 71.09% |
| Estrogen receptor binding | - | 0.8082 | 80.82% |
| Androgen receptor binding | - | 0.6353 | 63.53% |
| Thyroid receptor binding | - | 0.7090 | 70.90% |
| Glucocorticoid receptor binding | - | 0.5659 | 56.59% |
| Aromatase binding | - | 0.7794 | 77.94% |
| PPAR gamma | + | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.9812 | 98.12% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7328 | 73.28% |
| Fish aquatic toxicity | - | 0.3986 | 39.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.88% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.21% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.83% | 83.82% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.11% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.89% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.04% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.67% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.45% | 91.81% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.30% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.21% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.36% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.97% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.97% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.46% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.38% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.36% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10037813 |
| LOTUS | LTS0232639 |
| wikiData | Q27138740 |