Halipeptin A
| Internal ID | 9fdc92df-ada2-459e-abd5-d93093d3e8c8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (1R,4S,7S,10S,14S)-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H54N4O7S/c1-11-12-22(41-10)14-13-19(3)24-30(6,7)28(39)33-20(4)26-34-31(8,17-43-26)29(40)35(9)23(18(2)15-16-36)25(37)32-21(5)27(38)42-24/h18-24,36H,11-17H2,1-10H3,(H,32,37)(H,33,39)/t18-,19+,20-,21-,22-,23-,24-,31-/m0/s1 |
| InChI Key | YPKOTXFXOPMNCS-LCNRRXELSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C31H54N4O7S |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.37132125 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.60 |
| CHEMBL3814928 |
| (1R,4S,7S,10S,14S)-4-[(2S)-4-Hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.25% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.66% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.09% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.28% | 95.92% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.96% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.57% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.32% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.97% | 94.75% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.90% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.15% | 97.64% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.02% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.33% | 92.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.02% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.60% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10438962 |
| LOTUS | LTS0094505 |
| wikiData | Q105351724 |