Planktopeptin BL1061
| Internal ID | 22b506d6-5e7d-43f8-a966-1aa85dded7eb |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(5S,12S,15S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H79N9O16/c1-11-26(6)39-50(73)75-28(8)40(57-42(65)31(16-18-37(51)63)52-43(66)33(20-24(2)3)54-46(69)36(62)23-60)47(70)55-34(21-25(4)5)44(67)53-32-17-19-38(64)59(48(32)71)41(27(7)61)49(72)58(9)35(45(68)56-39)22-29-12-14-30(74-10)15-13-29/h12-15,24-28,31-36,38-41,60-62,64H,11,16-23H2,1-10H3,(H2,51,63)(H,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,68)(H,57,65)/t26-,27-,28?,31-,32?,33-,34-,35-,36+,38+,39?,40-,41?/m0/s1 |
| InChI Key | WXRCCWVSRYSFSV-LOQMBNIOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H79N9O16 |
| Molecular Weight | 1062.20 g/mol |
| Exact Mass | 1061.56447747 g/mol |
| Topological Polar Surface Area (TPSA) | 375.00 Ų |
| XlogP | 0.90 |
| (2S)-N-[(5S,12S,15S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-methylpentanoyl]amino]pentanediamide |
| (2S)-N-((5S,12S,15S,21R)-8-((2S)-butan-2-yl)-21-hydroxy-2-((1S)-1-hydroxyethyl)-5-((4-methoxyphenyl)methyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)-2-(((2S)-2-(((2R)-2,3-dihydroxypropanoyl)amino)-4-methylpentanoyl)amino)pentanediamide |
| RefChem:174730 |
| CHEBI:203740 |
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.89% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.51% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.51% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.39% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.74% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.54% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.24% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.22% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.24% | 98.05% |
| CHEMBL1801 | P00747 | Plasminogen | 94.14% | 92.44% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.71% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.41% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.26% | 94.66% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.97% | 88.42% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.31% | 96.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.98% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.84% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.44% | 95.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.18% | 97.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.04% | 92.32% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.94% | 90.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.27% | 90.08% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 85.20% | 93.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.83% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.51% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.51% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.94% | 98.59% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.59% | 98.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.39% | 98.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.05% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585007 |
| LOTUS | LTS0058354 |
| wikiData | Q77380590 |