4-Benzyl-9-(4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 5eef49a8-97b9-44b0-9d21-3ffb0382ecc5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 4-benzyl-9-(4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CN1C(C(=O)N2C(C1=O)CC3(C2NC4=CC=CC=C43)C56CC7C(=O)N(C(C(=O)N7C5N(C8=CC=CC=C68)C=CC9=CC=CC=C9)CC1=CC=CC=C1)C)CC1=CC=CC=C1 |
| SMILES (Isomeric) | CN1C(C(=O)N2C(C1=O)CC3(C2NC4=CC=CC=C43)C56CC7C(=O)N(C(C(=O)N7C5N(C8=CC=CC=C68)C=CC9=CC=CC=C9)CC1=CC=CC=C1)C)CC1=CC=CC=C1 |
| InChI | InChI=1S/C50H46N6O4/c1-52-39(28-33-18-8-4-9-19-33)45(59)55-41(43(52)57)30-49(35-22-12-14-24-37(35)51-47(49)55)50-31-42-44(58)53(2)40(29-34-20-10-5-11-21-34)46(60)56(42)48(50)54(38-25-15-13-23-36(38)50)27-26-32-16-6-3-7-17-32/h3-27,39-42,47-48,51H,28-31H2,1-2H3 |
| InChI Key | JFPDNRWQLIIEKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H46N6O4 |
| Molecular Weight | 794.90 g/mol |
| Exact Mass | 794.35805397 g/mol |
| Topological Polar Surface Area (TPSA) | 96.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of 4-Benzyl-9-(4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e08f8210-8656-11ee-9e61-e16cf9671ddb.jpg "2D Structure of 4-Benzyl-9-(4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| 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 | 98.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.24% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.86% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.63% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.13% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.87% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.16% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.63% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.31% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.63% | 97.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.78% | 98.59% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.23% | 92.97% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.38% | 96.25% |
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.
| There are no matching plants. |
| PubChem | 78410542 |
| LOTUS | LTS0210030 |
| wikiData | Q104169478 |