Aeruginosin KT608B
| Internal ID | 1c9355e8-2efc-49a9-b5e4-7f2460033e77 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2R,3aR,6R,7aR)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | C1CC(CC2C1CC(N2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N)O |
| SMILES (Isomeric) | C1C[C@H](C[C@@H]2[C@H]1C[C@@H](N2C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N)O |
| InChI | InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27-,28-/m1/s1 |
| InChI Key | HYPWKJJQJSEUDS-BYSSPFSSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H44N6O6 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.33223314 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.30 |
| (2R,3aR,6R,7aR)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| (2R,3aR,6R,7aR)-N-(4-(diaminomethylideneamino)butyl)-6-hydroxy-1-((2R)-2-(((2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)amino)-3-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| RefChem:109939 |
| Aeruginosin KT 608B |
| CHEMBL2011687 |
| CHEBI:223510 |
| DTXSID201335327 |
| 1357382-04-7 |
| (2R,3aR,6R,7aR)-N-(4-Carbamimidamidobutyl)-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-phenylpropanoyl]octahydro-1H-indole-2-carboxamide |
| 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 | 99.74% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 98.17% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.13% | 90.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.93% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.23% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.68% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.37% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.12% | 98.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.40% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.98% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.20% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.96% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.09% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.61% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.56% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 87.71% | 98.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.73% | 93.04% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 86.28% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.08% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.69% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.64% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.09% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.92% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.36% | 97.29% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.95% | 82.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.36% | 89.33% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.26% | 93.81% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.22% | 96.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.13% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.31% | 82.69% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.18% | 88.42% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.18% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57332918 |
| LOTUS | LTS0191414 |
| wikiData | Q77572707 |