Aeruginosin KY608
| Internal ID | 469ab7d8-8bba-4ed2-b96e-01e2c3824bda |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | CCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)O)NC(=O)C(CC3=CC(=C(C=C3)O)Cl)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O)NC(=O)[C@H](CC3=CC(=C(C=C3)O)Cl)O |
| InChI | InChI=1S/C29H45ClN6O6/c1-3-16(2)25(35-27(41)24(39)13-17-6-9-23(38)20(30)12-17)28(42)36-21-15-19(37)8-7-18(21)14-22(36)26(40)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-39H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t16-,18-,19+,21-,22-,24-,25+/m0/s1 |
| InChI Key | SDGIBJVOLGWMJS-XQQHUQLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H45ClN6O6 |
| Molecular Weight | 609.20 g/mol |
| Exact Mass | 608.3089109 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.60 |
| CHEMBL2386691 |
| DTXSID501334130 |
| BDBM50491951 |
| 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 | 99.71% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 99.69% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.09% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.94% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.99% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.08% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.75% | 98.33% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 95.34% | 88.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.42% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.41% | 97.21% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 93.81% | 95.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.74% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.00% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.86% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.14% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.11% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.71% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.95% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.87% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.87% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.31% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.09% | 90.17% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.05% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.45% | 91.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.64% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.10% | 98.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.07% | 95.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.92% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.72% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.65% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.49% | 96.90% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.45% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.34% | 97.23% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.90% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.45% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.37% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.94% | 96.37% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.65% | 80.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.53% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.50% | 98.59% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 80.13% | 96.67% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.04% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73351990 |
| LOTUS | LTS0218331 |
| wikiData | Q105250637 |