N-(2-methyl-3-oxodecanoyl)pyrrole
| Internal ID | e15d80cc-14c0-4c6b-b34e-6a9f1bfe416d |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | 2-methyl-1-pyrrol-1-yldecane-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8-9,11-13H,3-7,10H2,1-2H3 |
| InChI Key | PETMFPKENSZEOI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H23NO2 |
| Molecular Weight | 249.35 g/mol |
| Exact Mass | 249.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 39.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| N-(2-methyl-3-oxodecanoyl) pyrrole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.9330 | 93.30% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5091 | 50.91% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9035 | 90.35% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7531 | 75.31% |
| P-glycoprotein inhibitior | - | 0.9354 | 93.54% |
| P-glycoprotein substrate | - | 0.8423 | 84.23% |
| CYP3A4 substrate | - | 0.6388 | 63.88% |
| CYP2C9 substrate | + | 0.8141 | 81.41% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8411 | 84.11% |
| CYP2C9 inhibition | - | 0.5859 | 58.59% |
| CYP2C19 inhibition | + | 0.6431 | 64.31% |
| CYP2D6 inhibition | - | 0.9249 | 92.49% |
| CYP1A2 inhibition | + | 0.5272 | 52.72% |
| CYP2C8 inhibition | - | 0.9435 | 94.35% |
| CYP inhibitory promiscuity | - | 0.6544 | 65.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5573 | 55.73% |
| Eye corrosion | - | 0.9437 | 94.37% |
| Eye irritation | - | 0.8921 | 89.21% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.8328 | 83.28% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8005 | 80.05% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6608 | 66.08% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7460 | 74.60% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | - | 0.6819 | 68.19% |
| Androgen receptor binding | + | 0.7452 | 74.52% |
| Thyroid receptor binding | - | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | - | 0.5856 | 58.56% |
| Aromatase binding | - | 0.5172 | 51.72% |
| PPAR gamma | + | 0.7421 | 74.21% |
| Honey bee toxicity | - | 0.9874 | 98.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7059 | 70.59% |
| Fish aquatic toxicity | - | 0.3953 | 39.53% |
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 | 98.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.07% | 85.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.39% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.10% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.35% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.13% | 92.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.03% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.53% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.41% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.05% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.21% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.53% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15391766 |
| LOTUS | LTS0033811 |
| wikiData | Q77505635 |