(2S,4R)-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
| Internal ID | a5ddd04b-b63b-4268-bc43-e42f5712e8f7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2S,4R)-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H36N2O6S/c1-5-7-11-8-12(21(4)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-6-2/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26)/t10-,11-,12+,13-,14+,15-,16-,17-,19-/m1/s1 |
| InChI Key | GNPWCZOXLLXPNA-RETOTEICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H36N2O6S |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.22940805 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 14042-43-4 |
| (2S,4R)-N-((1R,2R)-1-((2R,3R,4S,5R,6R)-6-(ethylthio)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-2-hydroxypropyl)-1-methyl-4-propylpyrrolidine-2-carboxamide |
![2D Structure of (2S,4R)-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/fe9497d0-8590-11ee-bc00-7f9c5b03480b.jpg "2D Structure of (2S,4R)-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-ethylsulfanyl-3,4,5-trihydroxyoxan-2-yl]-2-hydroxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9641 | 96.41% |
| Caco-2 | - | 0.7199 | 71.99% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.5608 | 56.08% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8400 | 84.00% |
| P-glycoprotein inhibitior | - | 0.8176 | 81.76% |
| P-glycoprotein substrate | + | 0.8746 | 87.46% |
| CYP3A4 substrate | + | 0.6999 | 69.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.9398 | 93.98% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.9133 | 91.33% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.9252 | 92.52% |
| CYP2C8 inhibition | - | 0.9774 | 97.74% |
| CYP inhibitory promiscuity | - | 0.9558 | 95.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9830 | 98.30% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6654 | 66.54% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.7519 | 75.19% |
| Estrogen receptor binding | - | 0.5234 | 52.34% |
| Androgen receptor binding | - | 0.8297 | 82.97% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.8095 | 80.95% |
| Aromatase binding | + | 0.5765 | 57.65% |
| PPAR gamma | - | 0.5571 | 55.71% |
| Honey bee toxicity | - | 0.7830 | 78.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.5581 | 55.81% |
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 | 98.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.05% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.68% | 95.58% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.37% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.13% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.88% | 95.17% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.81% | 94.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.78% | 92.86% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.46% | 97.21% |
| CHEMBL240 | Q12809 | HERG | 91.29% | 89.76% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.96% | 98.33% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.12% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.09% | 93.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.00% | 92.12% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.79% | 98.77% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.99% | 94.66% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.95% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.69% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.16% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.07% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.65% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.40% | 89.34% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 86.27% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.27% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.15% | 89.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.02% | 98.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.55% | 98.46% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.97% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.94% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.84% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.70% | 96.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.49% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.90% | 83.82% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.82% | 97.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.25% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.99% | 92.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.59% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.92% | 92.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.46% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.06% | 99.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101276939 |
| LOTUS | LTS0091140 |
| wikiData | Q105013096 |