(E,2R)-2-methyl-1-pyrrol-1-yldec-8-ene-1,3-dione
| Internal ID | 285bbf5a-cc8d-446d-9fc8-520e1d9f6df8 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | (E,2R)-2-methyl-1-pyrrol-1-yldec-8-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8-9,11-13H,5-7,10H2,1-2H3/b4-3+/t13-/m1/s1 |
| InChI Key | MFOAMJSIPLCVDH-ITDFMYJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21NO2 |
| Molecular Weight | 247.33 g/mol |
| Exact Mass | 247.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 39.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.7905 | 79.05% |
| Blood Brain Barrier | + | 0.9330 | 93.30% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9435 | 94.35% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | - | 0.6789 | 67.89% |
| P-glycoprotein inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein substrate | - | 0.8852 | 88.52% |
| CYP3A4 substrate | - | 0.5994 | 59.94% |
| CYP2C9 substrate | + | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8692 | 86.92% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | + | 0.5649 | 56.49% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.6308 | 63.08% |
| CYP2C8 inhibition | - | 0.9517 | 95.17% |
| CYP inhibitory promiscuity | - | 0.6404 | 64.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4731 | 47.31% |
| Eye corrosion | - | 0.9231 | 92.31% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.7233 | 72.33% |
| Skin corrosion | - | 0.8676 | 86.76% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8035 | 80.35% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5587 | 55.87% |
| Nephrotoxicity | - | 0.8499 | 84.99% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | - | 0.5539 | 55.39% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | - | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.5680 | 56.80% |
| Aromatase binding | - | 0.5281 | 52.81% |
| PPAR gamma | + | 0.5392 | 53.92% |
| Honey bee toxicity | - | 0.9601 | 96.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6517 | 65.17% |
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 | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.17% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.25% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.24% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.14% | 92.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.88% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.84% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163188168 |
| LOTUS | LTS0065767 |
| wikiData | Q105162883 |