Grassypeptolide E
| Internal ID | 86ccaa3f-d1af-4d7d-ba95-553939266592 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5S,9S,12S,18S,21S,24R,25R,28S,31S,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42+,43+,44+,45+,46+,57-/m1/s1 |
| InChI Key | FKVLMCJKLNRPEK-SIWPDUPVSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C57H81N9O10S2 |
| Molecular Weight | 1116.40 g/mol |
| Exact Mass | 1115.55478216 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 6.70 |
| CHEBI:69190 |
| CHEMBL1823869 |
| DTXSID801047320 |
| Q27137529 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.36% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.19% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.87% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.12% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.32% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.19% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.54% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.85% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.09% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.62% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.96% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.04% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.97% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.47% | 85.83% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.95% | 98.57% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.85% | 91.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.67% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.29% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53492934 |
| LOTUS | LTS0161422 |
| wikiData | Q27137529 |