Aeruginopeptin 917S-C
| Internal ID | f0a02ef8-de58-42d0-83a8-8cbbdf47ff60 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C |
| InChI | InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 |
| InChI Key | ZRKGXBXTXWRIOY-UZWCTBGLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H74N8O14 |
| Molecular Weight | 1023.20 g/mol |
| Exact Mass | 1022.53244906 g/mol |
| Topological Polar Surface Area (TPSA) | 336.00 Ų |
| XlogP | 3.20 |
| CHEBI:80078 |
| Q27149231 |
| (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide |
| 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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.33% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.83% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.46% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.56% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.50% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.75% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.79% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.46% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.44% | 97.64% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 90.16% | 93.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.50% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.95% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.82% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.07% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.27% | 89.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.09% | 85.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.08% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.04% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.42% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.43% | 97.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.20% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.10% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.06% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.40% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.32% | 99.35% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.25% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.20% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.60% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.59% | 96.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.13% | 100.00% |
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compound!
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| PubChem | 23724565 |
| LOTUS | LTS0086161 |
| wikiData | Q27149231 |