7-hydroxy-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-3,5-dihydro-2H-1-benzoxepin-4-one
| Internal ID | c891a75e-0e07-4b8d-9a24-6008f6f363a8 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 7-hydroxy-2-(2-hydroxypropan-2-yl)-5,8-dimethyl-3,5-dihydro-2H-1-benzoxepin-4-one |
| SMILES (Canonical) | CC1C(=O)CC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O |
| SMILES (Isomeric) | CC1C(=O)CC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O |
| InChI | InChI=1S/C15H20O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(19-13)15(3,4)18/h5-6,9,14,16,18H,7H2,1-4H3 |
| InChI Key | MQLSPIYDBUWMSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
| 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 | 97.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.53% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.00% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.12% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.32% | 90.93% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.70% | 93.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.97% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.51% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.67% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.52% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.23% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
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.
| Helianthus annuus |
| PubChem | 85248315 |
| LOTUS | LTS0095072 |
| wikiData | Q105170102 |