(3Z)-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
| Internal ID | 51b5acdd-e1f5-4e41-90c9-6c1bfc237378 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | (3Z)-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione |
| SMILES (Canonical) | CCCCCCCCCC(=C1C(=O)CNC1=O)O |
| SMILES (Isomeric) | CCCCCCCCC/C(=C/1\C(=O)CNC1=O)/O |
| InChI | InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-11(16)13-12(17)10-15-14(13)18/h16H,2-10H2,1H3,(H,15,18)/b13-11- |
| InChI Key | USWXONDRQANYOY-QBFSEMIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H23NO3 |
| Molecular Weight | 253.34 g/mol |
| Exact Mass | 253.16779360 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.5429 | 54.29% |
| Blood Brain Barrier | + | 0.5371 | 53.71% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7864 | 78.64% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5858 | 58.58% |
| BSEP inhibitior | - | 0.7816 | 78.16% |
| P-glycoprotein inhibitior | - | 0.8910 | 89.10% |
| P-glycoprotein substrate | - | 0.7906 | 79.06% |
| CYP3A4 substrate | - | 0.6434 | 64.34% |
| CYP2C9 substrate | - | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8964 | 89.64% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.8455 | 84.55% |
| CYP2C19 inhibition | - | 0.8368 | 83.68% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.7541 | 75.41% |
| CYP2C8 inhibition | - | 0.9289 | 92.89% |
| CYP inhibitory promiscuity | - | 0.8544 | 85.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6110 | 61.10% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | + | 0.8954 | 89.54% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5351 | 53.51% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8716 | 87.16% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | - | 0.7286 | 72.86% |
| Androgen receptor binding | - | 0.6872 | 68.72% |
| Thyroid receptor binding | + | 0.6522 | 65.22% |
| Glucocorticoid receptor binding | - | 0.6431 | 64.31% |
| Aromatase binding | - | 0.6945 | 69.45% |
| PPAR gamma | + | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.9917 | 99.17% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6668 | 66.68% |
| Fish aquatic toxicity | + | 0.6475 | 64.75% |
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 | 98.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.03% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.87% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.65% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.64% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.74% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.85% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.58% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.42% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.22% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.00% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54726231 |
| LOTUS | LTS0185097 |
| wikiData | Q105278550 |