(1S,2'S,3'aS,16R)-2'-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
| Internal ID | ebcdff88-2404-40ee-a101-78e0179ab5f4 |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | (1S,2'S,3'aS,16R)-2'-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione |
| SMILES (Canonical) | CC1C(=O)N2C(N1)C3(CC4C(=O)NC3C5=NC6=CC=CC=C6C(=O)N45)C7=CC=CC=C72 |
| SMILES (Isomeric) | C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@H]4C(=O)NC3C5=NC6=CC=CC=C6C(=O)N45)C7=CC=CC=C72 |
| InChI | InChI=1S/C23H19N5O3/c1-11-20(30)28-15-9-5-3-7-13(15)23(22(28)24-11)10-16-19(29)26-17(23)18-25-14-8-4-2-6-12(14)21(31)27(16)18/h2-9,11,16-17,22,24H,10H2,1H3,(H,26,29)/t11-,16-,17?,22-,23+/m0/s1 |
| InChI Key | WBCINSMUFGLFNX-KVFLIWAASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H19N5O3 |
| Molecular Weight | 413.40 g/mol |
| Exact Mass | 413.14878949 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | 1.10 |
| (1S,2'S,3'aS,16R)-2'-methylspiro(2,10,13-triazatetracyclo(10.2.2.02,11.04,9)hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo(1,2-a)indole)-1',3,14-trione |
| (1S,2'S,3'aS,16R)-2'-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione |
| RefChem:152349 |
| 859152-45-7 |
| CHEBI:198341 |
![2D Structure of (1S,2'S,3'aS,16R)-2'-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione](https://plantaedb.com/storage/docs/compounds/2023/11/4becb2c0-8557-11ee-8dd9-c76bcc9cc034.jpg "2D Structure of (1S,2'S,3'aS,16R)-2'-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.42% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.24% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.49% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.47% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 87.89% | 96.01% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.87% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.55% | 97.64% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.79% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.21% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.15% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.06% | 95.00% |
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.
| There are no matching plants. |
| PubChem | 139583349 |
| LOTUS | LTS0210882 |
| wikiData | Q75059460 |