(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methanesulfonic acid
| Internal ID | 1641b823-d357-4cc7-9b4f-2d697740dd89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methanesulfonic acid |
| SMILES (Canonical) | CC12CCC3C(C(=O)OC3C1C(=C)CCC2O)CS(=O)(=O)O |
| SMILES (Isomeric) | CC12CCC3C(C(=O)OC3C1C(=C)CCC2O)CS(=O)(=O)O |
| InChI | InChI=1S/C15H22O6S/c1-8-3-4-11(16)15(2)6-5-9-10(7-22(18,19)20)14(17)21-13(9)12(8)15/h9-13,16H,1,3-7H2,2H3,(H,18,19,20) |
| InChI Key | ATPWMNVNRJVOBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O6S |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.11370959 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/772f9360-859d-11ee-aa61-2d41ca5c55c5.jpg "2D Structure of (6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methanesulfonic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.23% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.61% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.96% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.04% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.38% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.35% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.99% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.40% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.03% | 94.45% |
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.
| Aucklandia costus |
| PubChem | 85432211 |
| LOTUS | LTS0079178 |
| wikiData | Q104918583 |