[1-[[2,8-Di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
| Internal ID | d03acdc1-342c-46d5-8992-bed844fd061d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [1-[[2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64) |
| InChI Key | QONBAISRUZCJFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H63N9O18S2 |
| Molecular Weight | 1022.10 g/mol |
| Exact Mass | 1021.37324854 g/mol |
| Topological Polar Surface Area (TPSA) | 432.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [1-[[2,8-Di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e6e03e20-84ef-11ee-a9f0-ed68f0bcbaa4.jpg "2D Structure of [1-[[2,8-Di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate")
| 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 | 99.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.56% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.23% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.14% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.71% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.80% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.00% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.87% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.48% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.43% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.22% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.47% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.37% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.41% | 83.82% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.81% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.57% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.53% | 83.10% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.23% | 96.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.41% | 98.05% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.12% | 89.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.56% | 98.57% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 84.03% | 88.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.88% | 96.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.32% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.45% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.40% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.86% | 95.34% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.49% | 97.64% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.27% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.44% | 96.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
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 | 74976068 |
| LOTUS | LTS0073889 |
| wikiData | Q104196026 |