3-[2-(7,7-dimethyl-3H-pyrano[3,2-e]indol-1-yl)ethyl]-1-hydroxyquinazoline-2,4-dione
| Internal ID | 3c6011f0-4247-4633-aa67-2108679dc905 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-[2-(7,7-dimethyl-3H-pyrano[3,2-e]indol-1-yl)ethyl]-1-hydroxyquinazoline-2,4-dione |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3=C2C(=CN3)CCN4C(=O)C5=CC=CC=C5N(C4=O)O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC3=C2C(=CN3)CCN4C(=O)C5=CC=CC=C5N(C4=O)O)C |
| InChI | InChI=1S/C23H21N3O4/c1-23(2)11-9-16-19(30-23)8-7-17-20(16)14(13-24-17)10-12-25-21(27)15-5-3-4-6-18(15)26(29)22(25)28/h3-9,11,13,24,29H,10,12H2,1-2H3 |
| InChI Key | UCLJKGKYMLEYMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H21N3O4 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 403.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 3-[2-(7,7-dimethyl-3H-pyrano[3,2-e]indol-1-yl)ethyl]-1-hydroxyquinazoline-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-77-dimethyl-3h-pyrano32-eindol-1-ylethyl-1-hydroxyquinazoline-24-dione.jpg "2D Structure of 3-[2-(7,7-dimethyl-3H-pyrano[3,2-e]indol-1-yl)ethyl]-1-hydroxyquinazoline-2,4-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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 99.04% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.96% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.24% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.00% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 93.93% | 89.76% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 91.79% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.27% | 94.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.95% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.10% | 96.77% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.49% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.38% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.76% | 80.96% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.93% | 96.39% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.72% | 89.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
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.
| Conchocarpus gaudichaudianus |
| PubChem | 162820504 |
| LOTUS | LTS0175783 |
| wikiData | Q104198053 |