3-[16-Amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide
| Internal ID | 54c996cc-5ec6-4480-92f9-1510ef37d795 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[16-amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide |
| SMILES (Canonical) | CCCCCCCCC1C(=O)NC2CSSCC(C(=O)OC(=O)CCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C(=O)N)O)CO)CC(C)C)N)NC2=O |
| SMILES (Isomeric) | CCCCCCCCC1C(=O)NC2CSSCC(C(=O)OC(=O)CCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C(=O)N)O)CO)CC(C)C)N)NC2=O |
| InChI | InChI=1S/C36H60N8O12S2/c1-4-5-6-7-8-9-12-21-31(50)43-25-17-57-58-18-26(44-35(25)54)36(55)56-28(47)13-10-11-20(37)30(49)40-22(14-19(2)3)32(51)42-24(16-45)34(53)41-23(33(52)39-21)15-27(46)29(38)48/h19-27,45-46H,4-18,37H2,1-3H3,(H2,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,50)(H,44,54) |
| InChI Key | ABYJOODEAJNHBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H60N8O12S2 |
| Molecular Weight | 861.00 g/mol |
| Exact Mass | 860.37721173 g/mol |
| Topological Polar Surface Area (TPSA) | 378.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 3-[16-Amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/16b7e740-8532-11ee-9419-9571ecf72d34.jpg "2D Structure of 3-[16-Amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexazabicyclo[21.4.2]nonacosan-7-yl]-2-hydroxypropanamide")
| 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 | 99.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.22% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 99.20% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.32% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.43% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.71% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.68% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.65% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.86% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.65% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.60% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.53% | 90.08% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.03% | 92.32% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.68% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.58% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.22% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.34% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.63% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.62% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.39% | 97.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.77% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.96% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.44% | 88.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.95% | 98.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.34% | 92.88% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.99% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.88% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.63% | 96.37% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.46% | 96.11% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.36% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.35% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.38% | 92.86% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.03% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.28% | 80.71% |
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 | 162815575 |
| LOTUS | LTS0107395 |
| wikiData | Q103815979 |