Aeruginosin NOL3
| Internal ID | 2b540bbf-a3c2-42f9-8b0f-40babb88e32a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2C3CC(CCC3CC2C(=O)NC(CCCN=C(N)N)CO)O |
| SMILES (Isomeric) | CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)O)C(=O)NC(CCCN=C(N)N)CO |
| InChI | InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1 |
| InChI Key | KVEGLZCDCVSBQX-ZHYXHTNASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48N6O6 |
| Molecular Weight | 588.70 g/mol |
| Exact Mass | 588.36353327 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.20 |
| DTXSID401046299 |
| 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 | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.39% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.36% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.29% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.81% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.78% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.52% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.85% | 95.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.84% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.15% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.74% | 92.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.58% | 100.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 91.42% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.01% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.50% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.50% | 97.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.38% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.13% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.56% | 98.75% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.09% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.06% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.69% | 90.20% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.04% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.02% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.00% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.84% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.08% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.50% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.43% | 97.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.36% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.00% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.13% | 89.63% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.26% | 97.14% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.94% | 82.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.40% | 97.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.19% | 98.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 80.10% | 99.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683747 |
| LOTUS | LTS0059852 |
| wikiData | Q105146481 |