(E)-N-[1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
| Internal ID | bf6a3f40-c753-4522-8dcd-75cd4aba6edf |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | (E)-N-[1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide |
| SMILES (Canonical) | CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC |
| SMILES (Isomeric) | CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)NC(CO)C[S@@](=O)CSC |
| InChI | InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9?,23-/m1/s1 |
| InChI Key | XKLZIVIOZDNKEQ-FBKVPXSSSA-N |
| Popularity | 299 references in papers |
| Molecular Formula | C13H19N3O5S2 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.07661306 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (E)-N-[1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/d4444ce0-862b-11ee-96c6-d918b22c5bda.jpg "2D Structure of (E)-N-[1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.80% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.93% | 94.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.60% | 86.92% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.22% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.04% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.23% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.13% | 98.59% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.61% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.46% | 96.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.81% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.97% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.19% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.75% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.36% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.20% | 100.00% |
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 | 129631779 |
| LOTUS | LTS0136916 |
| wikiData | Q104394004 |