(6-Hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methanesulfonic acid
| Internal ID | 47b6774c-585a-4ffe-bc60-2e5352b00c3c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (6-hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methanesulfonic acid |
| SMILES (Canonical) | CC1=CCC(C2(C1C3C(CC2)C(C(=O)O3)CS(=O)(=O)O)C)O |
| SMILES (Isomeric) | CC1=CCC(C2(C1C3C(CC2)C(C(=O)O3)CS(=O)(=O)O)C)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/h3,9-13,16H,4-7H2,1-2H3,(H,18,19,20) |
| InChI Key | MXDYUQKBEOVZSA-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,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl)methanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1b4fe5a0-84d8-11ee-b01b-9d4e2af4e6ef.jpg "2D Structure of (6-Hydroxy-5a,9-dimethyl-2-oxo-3,3a,4,5,6,7,9a,9b-octahydrobenzo[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 | 98.28% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.45% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.01% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.74% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.76% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.37% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.01% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
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.
| Aucklandia costus |
| PubChem | 72979508 |
| LOTUS | LTS0174867 |
| wikiData | Q105174002 |