14-(1-Hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
| Internal ID | a73ff5ae-bd31-47ff-9934-e5faa639d250 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 14-(1-hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30) |
| InChI Key | NPBPDQUTCNAUEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30N6O5S2 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.17191043 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 14-(1-Hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-xithr-unk.jpg "2D Structure of 14-(1-Hydroxyethyl)-4,17-dimethyl-11-(2-methylpropyl)-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.90% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.30% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.57% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.08% | 98.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.23% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.56% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.59% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.01% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.74% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.61% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.04% | 98.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.86% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.51% | 95.56% |
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 | 73837485 |
| LOTUS | LTS0164143 |
| wikiData | Q104179864 |