7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
| Internal ID | 75b4773b-4477-4666-8aa4-69b892114b08 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one |
| SMILES (Canonical) | CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C |
| SMILES (Isomeric) | CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C |
| InChI | InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3 |
| InChI Key | GYSZYWSJZCKCBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H33NO3 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/ea123580-81f0-11ee-83f7-b5d242c24790.jpg "2D Structure of 7-(2-Hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.18% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.44% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.09% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.27% | 94.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.33% | 95.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.58% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.30% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.39% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.04% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.31% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.20% | 97.05% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.90% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.74% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.35% | 94.62% |
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.
| Lolium perenne |
| PubChem | 14166132 |
| LOTUS | LTS0185114 |
| wikiData | Q104167609 |