[3-[[(2S,11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
| Internal ID | eaa539b2-39a3-4b44-b924-1b358b747955 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[(2S,11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H59N9O15S/c1-22(2)33-41(61)66-23(3)34(49-37(57)31(53)21-65-67(62,63)64)38(58)46-27(11-8-18-45-42(43)44)35(55)47-28-16-17-32(54)51(39(28)59)30(20-24-9-6-5-7-10-24)40(60)50(4)29(36(56)48-33)19-25-12-14-26(52)15-13-25/h5-7,9-10,12-15,22-23,27-34,52-54H,8,11,16-21H2,1-4H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H4,43,44,45)(H,62,63,64)/t23-,27?,28?,29?,30+,31?,32?,33?,34+/m1/s1 |
| InChI Key | XYLRPTCPMWMQJO-MWCWOELWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H59N9O15S |
| Molecular Weight | 962.00 g/mol |
| Exact Mass | 961.38513338 g/mol |
| Topological Polar Surface Area (TPSA) | 380.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [3-[[(2S,11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/0ca9ba80-8578-11ee-83f1-17de7bdc526f.jpg "2D Structure of [3-[[(2S,11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] 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 | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.46% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.50% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.48% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.99% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.05% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.94% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.58% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.47% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.21% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.59% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.31% | 85.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.87% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.73% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.71% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.55% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.51% | 94.66% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.06% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.64% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.05% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.02% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.71% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.56% | 96.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.64% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.25% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.64% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15237049 |
| LOTUS | LTS0093154 |
| wikiData | Q77573381 |