3,5a-Dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 76aa53e2-ef17-44f2-b529-7e4c97bb9247 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3,5a-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | CC1C2CCC3(CCCC(=C3C2OC1=O)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1C2CCC3(CCCC(=C3C2OC1=O)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C20H30O8/c1-9-10-5-7-20(2)6-3-4-11(13(20)17(10)28-18(9)25)26-19-16(24)15(23)14(22)12(8-21)27-19/h9-10,12,14-17,19,21-24H,3-8H2,1-2H3 |
| InChI Key | GOVDYISAWRKFQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 3,5a-Dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/c66afac0-85d0-11ee-9152-7168d8a7e9ab.jpg "2D Structure of 3,5a-Dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-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 | 98.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.61% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.66% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.03% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.54% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.65% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.15% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.52% | 97.14% |
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.
| Cichorium intybus |
| Sonchus oleraceus |
| PubChem | 162992443 |
| LOTUS | LTS0044603 |
| wikiData | Q105014612 |