7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
| Internal ID | a9186f0b-abe0-4f1f-ba1e-355a4b664e53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O9/c1-14-3-7-26-13-33-23(31)17(26)9-16(34-24-22(30)21(29)20(28)18(11-27)35-24)10-19(26)25(14,2)6-4-15-5-8-32-12-15/h5,8-9,12,14,16,18-22,24,27-30H,3-4,6-7,10-11,13H2,1-2H3 |
| InChI Key | ROSSVNHEVRUXGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/43e27250-8767-11ee-8c7d-abbfbceec41c.jpg "2D Structure of 7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-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 | 98.08% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.48% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.57% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.72% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.80% | 86.92% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.41% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.32% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.19% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.27% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.26% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.70% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.42% | 93.00% |
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 circinnata |
| PubChem | 162982730 |
| LOTUS | LTS0136701 |
| wikiData | Q105242438 |