(2R)-N-[(3R,4R,7R,10E)-7-[(2S)-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)hexanamide
| Internal ID | 3b9cd34c-35bb-4137-86c4-41f2632aeef3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-N-[(3R,4R,7R,10E)-7-[(2S)-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)hexanamide |
| SMILES (Canonical) | CCCCC(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(C)CC)C3=CC=CC=C3)N(C)C |
| SMILES (Isomeric) | CCCC[C@H](C(=O)N[C@@H]1[C@H](OC2=CC=C(C=C2)/C=C/NC(=O)[C@H](NC1=O)[C@@H](C)CC)C3=CC=CC=C3)N(C)C |
| InChI | InChI=1S/C31H42N4O4/c1-6-8-14-25(35(4)5)29(36)34-27-28(23-12-10-9-11-13-23)39-24-17-15-22(16-18-24)19-20-32-30(37)26(21(3)7-2)33-31(27)38/h9-13,15-21,25-28H,6-8,14H2,1-5H3,(H,32,37)(H,33,38)(H,34,36)/b20-19+/t21-,25+,26+,27+,28+/m0/s1 |
| InChI Key | LPDQFEUVGGZEQL-INLFZQDDSA-N |
| Popularity | 0 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 | 5.20 |
| There are no found synonyms. |
![2D Structure of (2R)-N-[(3R,4R,7R,10E)-7-[(2S)-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)hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/782e4160-85bc-11ee-962c-5bbed89e374d.jpg "2D Structure of (2R)-N-[(3R,4R,7R,10E)-7-[(2S)-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)hexanamide")
| 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 | 99.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.75% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.26% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.81% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.04% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.63% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.32% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.16% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 88.99% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.21% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.20% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.15% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.57% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.91% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.85% | 93.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.73% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 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 | 163104925 |
| LOTUS | LTS0061927 |
| wikiData | Q105155117 |