4,7-Dimethyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
| Internal ID | 2a26c551-2ab0-42b6-bf36-81b478446409 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles |
| IUPAC Name | 4,7-dimethyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28) |
| InChI Key | DMFUPHMBLSJHNR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22N6O4S3 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.08646672 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 4,7-Dimethyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/5470f2b0-86be-11ee-a4d5-19f4aa8b6546.jpg "2D Structure of 4,7-Dimethyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.18% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.40% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 92.19% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.48% | 99.23% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.13% | 97.53% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.05% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.98% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.71% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.69% | 93.03% |
| CHEMBL4439 | P36897 | TGF-beta receptor type I | 86.72% | 98.16% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.36% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.98% | 81.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.29% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.73% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.38% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.53% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.39% | 91.11% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.79% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.64% | 93.65% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.20% | 88.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.99% | 85.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.14% | 86.00% |
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 | 44123315 |
| LOTUS | LTS0081864 |
| wikiData | Q103818512 |