1-(23-Methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl)propan-2-one
| Internal ID | b2c69134-a627-40ce-a6c2-0cb9a396fb28 |
| Taxonomy | Benzenoids > Dibenzocycloheptenes |
| IUPAC Name | 1-(23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl)propan-2-one |
| SMILES (Canonical) | CC(=O)CC1C2C3=CC4=C(C=C3CC(N1C)C5=CC6=C(C=C25)OCO6)OCO4 |
| SMILES (Isomeric) | CC(=O)CC1C2C3=CC4=C(C=C3CC(N1C)C5=CC6=C(C=C25)OCO6)OCO4 |
| InChI | InChI=1S/C22H21NO5/c1-11(24)3-17-22-13-6-19-18(25-9-26-19)5-12(13)4-16(23(17)2)14-7-20-21(8-15(14)22)28-10-27-20/h5-8,16-17,22H,3-4,9-10H2,1-2H3 |
| InChI Key | CMUQAUOCEDUGKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21NO5 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 1-(23-Methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl)propan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4dca0cf0-8623-11ee-8626-373b779edd13.jpg "2D Structure of 1-(23-Methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-22-yl)propan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.46% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.01% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.49% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.40% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.33% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.10% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.02% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.19% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.01% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
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.
| Roemeria refracta |
| PubChem | 162907955 |
| LOTUS | LTS0079756 |
| wikiData | Q104965218 |