Aeruginosin K139
| Internal ID | 15b7a437-b99b-4fb5-aed1-dde07bfbef31 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | (3aS,7aS)-N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CC(C)CC(C(=O)N1[C@H]2CC(CC[C@H]2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C30H46N6O7/c1-16(2)12-22(34-27(41)25(39)13-17-5-8-19(37)9-6-17)29(43)36-23-15-20(38)10-7-18(23)14-24(36)26(40)33-21-4-3-11-35(28(21)42)30(31)32/h5-6,8-9,16,18,20-25,28,37-39,42H,3-4,7,10-15H2,1-2H3,(H3,31,32)(H,33,40)(H,34,41)/t18-,20?,21?,22?,23-,24?,25?,28?/m0/s1 |
| InChI Key | KEXHNSJRBLHZIN-AAJPRWQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46N6O7 |
| Molecular Weight | 602.70 g/mol |
| Exact Mass | 602.34279783 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 1.40 |
| DTXSID401335654 |
| 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 | 99.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.87% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.24% | 93.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.02% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.11% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.03% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.02% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.33% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.24% | 95.89% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 92.82% | 91.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.70% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.15% | 96.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.03% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.73% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.32% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.15% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.31% | 83.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.14% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.09% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.74% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.79% | 82.86% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.78% | 85.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.74% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.65% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.44% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.12% | 99.35% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.68% | 96.67% |
| CHEMBL1801 | P00747 | Plasminogen | 83.62% | 92.44% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.37% | 95.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.24% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.68% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683750 |
| LOTUS | LTS0128593 |
| wikiData | Q104246326 |