(5S,6aR,7S,8R,10aS)-5-hydroxy-7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
| Internal ID | 2ef0b47e-c5d2-42c2-99e4-cfb0423535f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5S,6aR,7S,8R,10aS)-5-hydroxy-7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-11-3-4-20-10-26-18(24)14(20)6-13(21)7-16(20)19(11,2)8-15(22)12-5-17(23)25-9-12/h5-6,11,13,15-16,21-22H,3-4,7-10H2,1-2H3/t11-,13-,15?,16-,19+,20-/m1/s1 |
| InChI Key | YMXYUVLKDSNDBJ-LDJVRYAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (5S,6aR,7S,8R,10aS)-5-hydroxy-7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/12c8fe50-85ad-11ee-844f-0fca9336e984.jpg "2D Structure of (5S,6aR,7S,8R,10aS)-5-hydroxy-7-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-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 | 98.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.57% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.18% | 82.69% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.10% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.28% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.88% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.10% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
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 aspera |
| Salvia semiatrata |
| PubChem | 101816927 |
| LOTUS | LTS0100875 |
| wikiData | Q105350805 |