Asterobactin
| Internal ID | 7330eb68-f218-4bc6-bff3-d5328a42ffb5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | [3-[[1-[1-[[5-[carbamimidoyl(hydroxy)amino]-1-(hydroxyamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxoundecan-3-yl]oxy-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] 2-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H55N7O13/c1-3-4-5-6-7-8-17-28(22(2)29(45)37-24(30(46)39-50)14-12-19-41(52)34(35)36)54-33(49)25(15-11-18-40(51)21-42)38-31(47)27(44)20-53-32(48)23-13-9-10-16-26(23)43/h9-10,13,16,21-22,24-25,27-28,43-44,50-52H,3-8,11-12,14-15,17-20H2,1-2H3,(H3,35,36)(H,37,45)(H,38,47)(H,39,46) |
| InChI Key | ICFNGWYSCWYFGU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H55N7O13 |
| Molecular Weight | 769.80 g/mol |
| Exact Mass | 769.38578483 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | 2.30 |
| Asterobactin A |
| [3-[[1-[1-[[5-[carbamimidoyl(hydroxy)amino]-1-(hydroxyamino)-1-oxopentan-2-yl]amino]-2-methyl-1-oxoundecan-3-yl]oxy-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl] 2-hydroxybenzoate |
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.63% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.62% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.50% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.25% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.65% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.77% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.43% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.08% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.89% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.07% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.04% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.01% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.74% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.71% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 89.87% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.73% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.95% | 92.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.78% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 84.58% | 89.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.72% | 89.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.65% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.45% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10010395 |
| LOTUS | LTS0076377 |
| wikiData | Q75055300 |