(E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
| Internal ID | 41d308ec-3310-4226-bd36-cfff65ce1a61 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | (E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h3-4,12,14,18H,5-11H2,1-2H3/b4-3+/t12-,14-/m1/s1 |
| InChI Key | BSMAUSMODCGUTB-YTRGCGJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H25NO3 |
| Molecular Weight | 267.36 g/mol |
| Exact Mass | 267.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e2r-1-2r-2-hydroxypyrrolidin-1-yl-2-methyldec-8-ene-13-dione.jpg "2D Structure of (E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.6156 | 61.56% |
| Blood Brain Barrier | + | 0.5830 | 58.30% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6360 | 63.60% |
| BSEP inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | - | 0.9164 | 91.64% |
| P-glycoprotein substrate | - | 0.6586 | 65.86% |
| CYP3A4 substrate | - | 0.5079 | 50.79% |
| CYP2C9 substrate | + | 0.5683 | 56.83% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9231 | 92.31% |
| CYP2C19 inhibition | - | 0.9066 | 90.66% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.8493 | 84.93% |
| CYP2C8 inhibition | - | 0.9389 | 93.89% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5792 | 57.92% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9456 | 94.56% |
| Skin irritation | - | 0.7877 | 78.77% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6523 | 65.23% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5693 | 56.93% |
| skin sensitisation | - | 0.9197 | 91.97% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8858 | 88.58% |
| Acute Oral Toxicity (c) | III | 0.6720 | 67.20% |
| Estrogen receptor binding | + | 0.6344 | 63.44% |
| Androgen receptor binding | - | 0.5880 | 58.80% |
| Thyroid receptor binding | - | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.6939 | 69.39% |
| Aromatase binding | - | 0.7693 | 76.93% |
| PPAR gamma | - | 0.6113 | 61.13% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6269 | 62.69% |
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 | 95.94% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.46% | 99.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.40% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.00% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.09% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.77% | 90.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.79% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.76% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.68% | 97.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.28% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.94% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.79% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.41% | 96.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.25% | 95.58% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.00% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.73% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.58% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.37% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.90% | 96.38% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.76% | 93.33% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 80.56% | 82.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.51% | 94.33% |
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 | 163047479 |
| LOTUS | LTS0274110 |
| wikiData | Q104945301 |