(2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide
| Internal ID | d7268893-f99c-456d-89fa-0202f1585fba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25+/m0/s1 |
| InChI Key | ULQXKOIGVXLOOC-TYCDZCMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44N4O4 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.33625590 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/81e0fef0-85ea-11ee-80cc-0ba4d9605b24.jpg "2D Structure of (2S,3S)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide")
| 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 | 98.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.98% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.89% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.13% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.87% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.81% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.30% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.83% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.55% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.30% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.23% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.94% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
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.
| Discaria americana |
| PubChem | 122362189 |
| LOTUS | LTS0123725 |
| wikiData | Q105275285 |