CID 12305498
| Internal ID | 541095f4-61d4-4eda-adaa-fee716ba39f0 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 5-hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one |
| SMILES (Canonical) | CC1=CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1 |
| SMILES (Isomeric) | CC1=CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)CO)OC1 |
| InChI | InChI=1S/C15H14O5/c1-8-2-3-10-12(19-7-8)5-13-14(15(10)18)11(17)4-9(6-16)20-13/h2,4-5,16,18H,3,6-7H2,1H3 |
| InChI Key | LMFRELDATPGFFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.40 |
| 5-hydroxy-2-(hydroxymethyl)-8-methyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one |
| 6,9-Dihydro-5-hydroxy-2-(hydroxymethyl)-8-methyl-4H-pyrano[3,2-h][1]benzoxepin-4-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 | 97.91% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.14% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.05% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.64% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.67% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.69% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.25% | 89.34% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.48% | 86.00% |
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.
| Cnidium monnieri |
| Harrisonia perforata |
| PubChem | 12305498 |
| LOTUS | LTS0121691 |
| wikiData | Q105153953 |