3,5-Dioxa-11-azahexacyclo[9.9.2.02,6.08,21.014,22.015,20]docosa-1(21),2(6),7,9,14(22),15,17,19-octaene-12,13-dione
| Internal ID | 4cdfe2ac-0917-4b82-a550-b9ada877300b |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | 3,5-dioxa-11-azahexacyclo[9.9.2.02,6.08,21.014,22.015,20]docosa-1(21),2(6),7,9,14(22),15,17,19-octaene-12,13-dione |
| SMILES (Canonical) | C1OC2=C(O1)C3=C4C(=C2)C=CN5C4=C(C6=CC=CC=C63)C(=O)C5=O |
| SMILES (Isomeric) | C1OC2=C(O1)C3=C4C(=C2)C=CN5C4=C(C6=CC=CC=C63)C(=O)C5=O |
| InChI | InChI=1S/C19H9NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-7H,8H2 |
| InChI Key | HPEIJYSPEQNHJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H9NO4 |
| Molecular Weight | 315.30 g/mol |
| Exact Mass | 315.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 3,5-Dioxa-11-azahexacyclo[9.9.2.02,6.08,21.014,22.015,20]docosa-1(21),2(6),7,9,14(22),15,17,19-octaene-12,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cbdd3c10-8796-11ee-b50f-e98e793bbf5a.jpg "2D Structure of 3,5-Dioxa-11-azahexacyclo[9.9.2.02,6.08,21.014,22.015,20]docosa-1(21),2(6),7,9,14(22),15,17,19-octaene-12,13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.77% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.31% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.89% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.38% | 92.62% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.06% | 85.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.79% | 96.67% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 80.11% | 95.50% |
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.
| Annona squamosa |
| PubChem | 102369814 |
| LOTUS | LTS0198843 |
| wikiData | Q105031678 |