Sch 20562
| Internal ID | 4c0eb3d5-6f56-477a-9a32-da1d3eda0074 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides |
| IUPAC Name | (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[(1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C63H96N12O21/c1-8-11-12-13-14-15-16-17-18-19-39(79)28-47(81)68-40(9-2)57(88)74-50-34(5)94-62(93)44(27-37-29-65-32-67-37)72-61(92)51(35(6)95-63-54(85)53(84)52(83)45(31-76)96-63)75(7)48(82)30-66-55(86)42(24-25-46(64)80)70-56(87)41(10-3)69-58(89)43(26-36-20-22-38(78)23-21-36)71-59(90)49(33(4)77)73-60(50)91/h9-10,20-23,29,32-35,39,42-45,49-54,63,76-79,83-85H,8,11-19,24-28,30-31H2,1-7H3,(H2,64,80)(H,65,67)(H,66,86)(H,68,81)(H,69,89)(H,70,87)(H,71,90)(H,72,92)(H,73,91)(H,74,88)/b40-9+,41-10+/t33-,34-,35+,39-,42-,43-,44+,45-,49-,50+,51+,52-,53+,54-,63+/m1/s1 |
| InChI Key | JZKVLKBVTSOCID-NJJAETPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C63H96N12O21 |
| Molecular Weight | 1357.50 g/mol |
| Exact Mass | 1356.68129812 g/mol |
| Topological Polar Surface Area (TPSA) | 511.00 Ų |
| XlogP | 0.80 |
| Sch-20562 |
| RefChem:181719 |
| 69856-27-5 |
| CHEBI:218650 |
| 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 | 99.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.44% | 98.95% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 99.19% | 91.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.35% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.30% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.51% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.95% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.69% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 94.64% | 97.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.12% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.84% | 97.79% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.42% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.28% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.56% | 92.88% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 90.16% | 95.20% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.77% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.30% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.02% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.65% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.56% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.29% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.02% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.86% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.85% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.65% | 97.25% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.04% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.27% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.26% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.61% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.54% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.89% | 91.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.57% | 93.04% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.55% | 85.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.37% | 94.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.23% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.82% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.51% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.21% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.71% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10796528 |
| LOTUS | LTS0070128 |
| wikiData | Q77502029 |