Lyngbyabellin E
| Internal ID | a8952338-aec2-4507-9e0b-ea7a9e27fd2b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(5R,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] (3R,4S)-3-acetyloxy-4-(butanoylamino)-6-methylheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44)/t20-,22-,25-,26+,27+,30+/m0/s1 |
| InChI Key | UQKCUAHEIXPDOS-GCKMHMQYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H51Cl2N3O12S2 |
| Molecular Weight | 864.90 g/mol |
| Exact Mass | 863.2291218 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 6.20 |
| DTXSID001334761 |
| 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 | 99.79% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.99% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.94% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.27% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.60% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.03% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.95% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.66% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.67% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.84% | 92.29% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.62% | 97.53% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.49% | 98.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.20% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.91% | 96.39% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.18% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.75% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.92% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.31% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.19% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.00% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.88% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.66% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.49% | 98.03% |
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.
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| There are no matching plants. |
| PubChem | 11622047 |
| LOTUS | LTS0070930 |
| wikiData | Q77424901 |