[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
| Internal ID | 7539ba1a-9ace-4722-9121-ad03331dc0fc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O8/c1-12-17(8-20(26)15-4-5-28-10-15)18-6-16(30-13(2)24)7-19-22(27)29-11-23(18,19)9-21(12)31-14(3)25/h4-5,7,10,12,16-18,20-21,26H,6,8-9,11H2,1-3H3/t12-,16-,17-,18+,20+,21+,23-/m0/s1 |
| InChI Key | HUPVDMZVGQVQPY-REWPEKFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09181220-87e5-11ee-87ea-a9de23014184.jpg "2D Structure of [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.53% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.04% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.96% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.02% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.35% | 94.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.62% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.35% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.77% | 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.
| Salvia greggii |
| PubChem | 101260318 |
| LOTUS | LTS0076075 |
| wikiData | Q105033965 |