cyclo[DL-Asp-DL-N(Me)Val-DL-Leu-DL-OAla-DL-Pip-DL-N(Me)Val-DL-Val-DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle]
| Internal ID | c5870ee8-5c83-40c6-b776-35b3c1104f2a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[15,18-di(butan-2-yl)-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-12-yl]acetic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC(C)C)C(C)C)C)CC(=O)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC(C)C)C(C)C)C)CC(=O)O |
| InChI | InChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68) |
| InChI Key | ANDYWVPENXNSGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H93N9O15 |
| Molecular Weight | 1120.40 g/mol |
| Exact Mass | 1119.67911329 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-DL-N(Me)Val-DL-Leu-DL-OAla-DL-Pip-DL-N(Me)Val-DL-Val-DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle]](https://plantaedb.com/storage/docs/compounds/2023/11/e0113720-85ad-11ee-82b0-afebd0f2f7d6.jpg "2D Structure of cyclo[DL-Asp-DL-N(Me)Val-DL-Leu-DL-OAla-DL-Pip-DL-N(Me)Val-DL-Val-DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle]")
| 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 | 99.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.84% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.35% | 82.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.84% | 96.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.70% | 93.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.09% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.84% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.40% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.21% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.92% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.00% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.56% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.26% | 93.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.02% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.04% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.68% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.75% | 90.93% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.37% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.33% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.25% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.67% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.18% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.21% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.76% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.49% | 96.90% |
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 | 74423113 |
| LOTUS | LTS0070144 |
| wikiData | Q104085473 |