(2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
| Internal ID | 52d3c8e9-d7b0-4ac4-a40a-1303dac47061 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42N4O4/c1-7-21(4)26-30(37)32-18-17-22-13-15-24(16-14-22)39-28(23-11-9-8-10-12-23)27(31(38)33-26)34-29(36)25(35(5)6)19-20(2)3/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,38)(H,34,36)/b18-17-/t21-,25+,26+,27+,28-/m1/s1 |
| InChI Key | FMWVLOOFBWURQV-NNQIDPCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H42N4O4 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/ff051980-847b-11ee-9984-4334b5d47884.jpg "2D Structure of (2S)-N-[(3R,4S,7S,10Z)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide")
| 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 | 99.31% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.15% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.03% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.49% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.70% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.34% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.04% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.72% | 96.47% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.31% | 90.93% |
| CHEMBL268 | P43235 | Cathepsin K | 82.87% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.73% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.54% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.33% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
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 | 163185254 |
| LOTUS | LTS0082590 |
| wikiData | Q104998110 |