[7-[2-(furan-3-yl)-2-oxoethyl]-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
| Internal ID | 7dee5198-53e8-472d-90ac-e7d815979ea2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [7-[2-(furan-3-yl)-2-oxoethyl]-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate |
| SMILES (Canonical) | CC1C(CC23COC(=O)C2=CC(CC3C1(C)CC(=O)C4=COC=C4)O)OC(=O)C |
| SMILES (Isomeric) | CC1C(CC23COC(=O)C2=CC(CC3C1(C)CC(=O)C4=COC=C4)O)OC(=O)C |
| InChI | InChI=1S/C22H26O7/c1-12-18(29-13(2)23)9-22-11-28-20(26)16(22)6-15(24)7-19(22)21(12,3)8-17(25)14-4-5-27-10-14/h4-6,10,12,15,18-19,24H,7-9,11H2,1-3H3 |
| InChI Key | OSDZAFSCVXXDJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [7-[2-(furan-3-yl)-2-oxoethyl]-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9b23fb30-8603-11ee-9c19-457b43d75da2.jpg "2D Structure of [7-[2-(furan-3-yl)-2-oxoethyl]-5-hydroxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate")
| 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 | 98.08% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.87% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.43% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.45% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.98% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.21% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.77% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.10% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.54% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.40% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.02% | 90.00% |
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.
| Salvia urolepis |
| PubChem | 163043299 |
| LOTUS | LTS0170472 |
| wikiData | Q105198815 |