CID 26204016
| Internal ID | b264b0d2-8250-4029-9ecb-112810e72043 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione |
| SMILES (Canonical) | CC=CCCCCC(=O)C(C)C(=O)N1CCCC1CO |
| SMILES (Isomeric) | C/C=C/CCCCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO |
| InChI | InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13-,14-/m1/s1 |
| InChI Key | LCDBRGPJMWXDGF-LSMGEYOZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H27NO3 |
| Molecular Weight | 281.39 g/mol |
| Exact Mass | 281.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9442 | 94.42% |
| Caco-2 | + | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6895 | 68.95% |
| P-glycoprotein inhibitior | - | 0.9017 | 90.17% |
| P-glycoprotein substrate | - | 0.6348 | 63.48% |
| CYP3A4 substrate | - | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.9362 | 93.62% |
| CYP2C9 inhibition | - | 0.8993 | 89.93% |
| CYP2C19 inhibition | - | 0.8752 | 87.52% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8991 | 89.91% |
| CYP2C8 inhibition | - | 0.9345 | 93.45% |
| CYP inhibitory promiscuity | - | 0.9070 | 90.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5977 | 59.77% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9260 | 92.60% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.6932 | 69.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6042 | 60.42% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.9032 | 90.32% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.6020 | 60.20% |
| Androgen receptor binding | - | 0.6261 | 62.61% |
| Thyroid receptor binding | - | 0.6219 | 62.19% |
| Glucocorticoid receptor binding | + | 0.5561 | 55.61% |
| Aromatase binding | - | 0.8063 | 80.63% |
| PPAR gamma | - | 0.6442 | 64.42% |
| Honey bee toxicity | - | 0.9524 | 95.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6261 | 62.61% |
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 | 95.93% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.78% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.19% | 96.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.16% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.39% | 99.18% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 92.16% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.28% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.75% | 98.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.21% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.39% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.85% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.94% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.49% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.66% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.65% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.16% | 93.67% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 84.14% | 93.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.12% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.41% | 94.33% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 83.04% | 82.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.52% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.11% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.96% | 92.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.89% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 26204016 |
| LOTUS | LTS0149226 |
| wikiData | Q105149773 |