cyclo[Ala-bAla(2R-Me,3R-Pr)-D-OVal-D-N(Me)Phe-Met(R-O)-Phe-N(Me)Leu]
| Internal ID | 7f64790b-a595-4ef8-8bc2-5e154c33458a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-[2-[(R)-methylsulfinyl]ethyl]-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31+,34-,35+,36+,37+,38-,39-,62-/m1/s1 |
| InChI Key | BWWQJPMOEXIEGF-GFYSTZQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H68N6O9S |
| Molecular Weight | 881.10 g/mol |
| Exact Mass | 880.47684894 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-bAla(2R-Me,3R-Pr)-D-OVal-D-N(Me)Phe-Met(R-O)-Phe-N(Me)Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-bala2r-me3r-pr-d-oval-d-nmephe-metr-o-phe-nmeleu.jpg "2D Structure of cyclo[Ala-bAla(2R-Me,3R-Pr)-D-OVal-D-N(Me)Phe-Met(R-O)-Phe-N(Me)Leu]")
| 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 | 99.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.96% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.62% | 97.64% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.69% | 91.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.99% | 85.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.26% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.21% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.29% | 96.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.48% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
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 | 163014452 |
| LOTUS | LTS0213544 |
| wikiData | Q104947714 |