N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
| Internal ID | d04ff8c5-0fca-49a8-872f-7bfa9d1ed05c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49) |
| InChI Key | WQGSMNQYDWWZGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H45N5O5 |
| Molecular Weight | 699.80 g/mol |
| Exact Mass | 699.34206955 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/fbdabea0-82f1-11ee-a213-07a2b349482d.jpg "2D Structure of N-(7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide")
| 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 | 99.37% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.31% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.22% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.09% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 96.51% | 96.01% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.69% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.73% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.03% | 98.24% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 89.68% | 98.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.63% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.23% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.81% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.21% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.36% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.59% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.08% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.89% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.62% | 99.17% |
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.
| Melochia pyramidata |
| PubChem | 3539507 |
| LOTUS | LTS0084629 |
| wikiData | Q105310711 |