(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
| Internal ID | 422c6c19-1570-4aaa-9a23-7be5e137e8d1 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione |
| SMILES (Canonical) | CC1CCCC2C1(C3C(C(C(=O)O3)C)(C(=O)C2)O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2[C@@]1([C@@H]3[C@@]([C@H](C(=O)O3)C)(C(=O)C2)O)C |
| InChI | InChI=1S/C15H22O4/c1-8-5-4-6-10-7-11(16)15(18)9(2)12(17)19-13(15)14(8,10)3/h8-10,13,18H,4-7H2,1-3H3/t8-,9-,10-,13+,14+,15+/m0/s1 |
| InChI Key | UBYUNTMRNPBFEF-ABIYZMKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/08ba2c60-8269-11ee-bf0d-07b6cadd10a3.jpg "2D Structure of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione")
| 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 | 94.70% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.60% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.89% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.13% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.15% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.80% | 98.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.54% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.83% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.13% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.61% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.39% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.25% | 98.95% |
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.
| Ligularia muliensis |
| PubChem | 11437049 |
| LOTUS | LTS0085664 |
| wikiData | Q105269751 |