(3aR,6R,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | afeeec57-a1ba-49de-abd8-3044b164f0fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,6R,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1=C2CC3C(CC2(C(CC1O)O)C)OC(=O)C3=C |
| SMILES (Isomeric) | CC1=C2C[C@H]3[C@@H](C[C@]2([C@@H](C[C@H]1O)O)C)OC(=O)C3=C |
| InChI | InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9,11-13,16-17H,1,4-6H2,2-3H3/t9-,11-,12-,13-,15-/m1/s1 |
| InChI Key | XCGRJSZSZBYZRC-RFNSYMJRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9ad6a370-85b3-11ee-a239-5d9fdeb4f680.jpg "2D Structure of (3aR,6R,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.95% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.63% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.54% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.82% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.63% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.89% | 98.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.83% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
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.
| Inula japonica |
| PubChem | 50917743 |
| LOTUS | LTS0121667 |
| wikiData | Q105325028 |