[(5aR,6R,8S,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate
| Internal ID | aa8d661f-1160-40d1-8fce-36c6cbbe9d0d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(5aR,6R,8S,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2(CCC3=C(C(=O)OC3C2C1=C)CO)C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]([C@@]2(CCC3=C(C(=O)O[C@@H]3[C@H]2C1=C)CO)C)O |
| InChI | InChI=1S/C17H22O6/c1-8-12(22-9(2)19)6-13(20)17(3)5-4-10-11(7-18)16(21)23-15(10)14(8)17/h12-15,18,20H,1,4-7H2,2-3H3/t12-,13+,14+,15-,17-/m0/s1 |
| InChI Key | GYIOPRLVDDGIKJ-CLBVLKOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(5aR,6R,8S,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee4066c0-85e9-11ee-a712-f17ff8d385bf.jpg "2D Structure of [(5aR,6R,8S,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-8-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 | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.25% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.91% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.56% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.72% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.09% | 90.08% |
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.
| Artemisia judaica |
| PubChem | 162986551 |
| LOTUS | LTS0213717 |
| wikiData | Q105023823 |