cyclo[ObAla(3-heptyl)-Ser-ObAla(3-hexyl)-Ser]
| Internal ID | b08de9d7-0ae9-402e-8f78-18cadd7b8a10 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,10S)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone |
| SMILES (Canonical) | CCCCCCCC1CC(=O)NC(C(=O)OC(CC(=O)NC(C(=O)O1)CO)CCCCCC)CO |
| SMILES (Isomeric) | CCCCCCCC1CC(=O)N[C@H](C(=O)OC(CC(=O)N[C@H](C(=O)O1)CO)CCCCCC)CO |
| InChI | InChI=1S/C25H44N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-20(16-28)24(32)34-18(12-10-8-6-4-2)14-22(30)26-21(17-29)25(33)35-19/h18-21,28-29H,3-17H2,1-2H3,(H,26,30)(H,27,31)/t18?,19?,20-,21-/m0/s1 |
| InChI Key | YSPXILNCISQEOY-JSRAGOMMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H44N2O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 4.60 |
| (3S,10S)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone |
| RefChem:182545 |
| (3S,7R,10S,14R)-7-heptyl-14-hexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone |
| CHEBI:218955 |
![2D Structure of cyclo[ObAla(3-heptyl)-Ser-ObAla(3-hexyl)-Ser]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloobala3-heptyl-ser-obala3-hexyl-ser.jpg "2D Structure of cyclo[ObAla(3-heptyl)-Ser-ObAla(3-hexyl)-Ser]")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.94% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.22% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.79% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.49% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.43% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.63% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.27% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.14% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.92% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.31% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.23% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.17% | 94.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.74% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.41% | 97.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.71% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.02% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586254 |
| LOTUS | LTS0084347 |
| wikiData | Q77502411 |