cyclo[Asp-D-Leu-Leu-ObAla(3-undecyl)-Glu-Leu-D-Leu-Val]
| Internal ID | 425ccc6c-9a6d-49c1-a9cf-3419410aaaf1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35?,36-,37-,38+,39+,40-,41-,45-/m0/s1 |
| InChI Key | AFWTZXXDGQBIKW-DZESRJJCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H91N7O13 |
| Molecular Weight | 1022.30 g/mol |
| Exact Mass | 1021.66748598 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of cyclo[Asp-D-Leu-Leu-ObAla(3-undecyl)-Glu-Leu-D-Leu-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloasp-d-leu-leu-obala3-undecyl-glu-leu-d-leu-val.jpg "2D Structure of cyclo[Asp-D-Leu-Leu-ObAla(3-undecyl)-Glu-Leu-D-Leu-Val]")
| 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 | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.41% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.18% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.02% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.93% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.43% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.31% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.42% | 98.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.89% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.66% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.83% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 88.74% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.86% | 82.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.57% | 97.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.40% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.36% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.64% | 92.32% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.40% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.45% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.42% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.42% | 100.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.93% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.87% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.07% | 92.50% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.63% | 94.64% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.17% | 98.57% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10463737 |
| LOTUS | LTS0070672 |
| wikiData | Q104911599 |