(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
| Internal ID | a03a560d-02e7-4297-98c6-4b17db85652a |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h5-6,13-14,18H,3-4,7-12H2,1-2H3/b6-5+/t13-,14-/m1/s1 |
| InChI Key | HFWMLSNVDWMIEV-QAMKJQMISA-N |
| Popularity | 2 references 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 | 2.30 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e2r-1-2r-2-hydroxymethylpyrrolidin-1-yl-2-methyldec-6-ene-13-dione.jpg "2D Structure of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9688 | 96.88% |
| Caco-2 | + | 0.6094 | 60.94% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6588 | 65.88% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein substrate | - | 0.6781 | 67.81% |
| CYP3A4 substrate | - | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.8659 | 86.59% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.8393 | 83.93% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | - | 0.9344 | 93.44% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.8774 | 87.74% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6486 | 64.86% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8944 | 89.44% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7155 | 71.55% |
| Acute Oral Toxicity (c) | III | 0.6652 | 66.52% |
| Estrogen receptor binding | - | 0.5485 | 54.85% |
| Androgen receptor binding | - | 0.6959 | 69.59% |
| Thyroid receptor binding | - | 0.6400 | 64.00% |
| Glucocorticoid receptor binding | + | 0.6150 | 61.50% |
| Aromatase binding | - | 0.7485 | 74.85% |
| PPAR gamma | - | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.9610 | 96.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6526 | 65.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.13% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.87% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 93.13% | 97.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.01% | 96.61% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.87% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.06% | 96.03% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.43% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.73% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.08% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.32% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.85% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.65% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.61% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.37% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.36% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.01% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.47% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.32% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
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 | 162895125 |
| LOTUS | LTS0047032 |
| wikiData | Q105027587 |