(3aR,5R,6S,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | 98f5fc41-1deb-4a56-a271-ec027aa5797c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aR,5R,6S,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1C(CC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O)O |
| 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/h4,8-9,11-13,16-17H,1,5-6H2,2-3H3/t8-,9-,11+,12-,13-,15-/m1/s1 |
| InChI Key | SAODDFTVLOJHHI-WBIWFFSWSA-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 | 1.20 |
| There are no found synonyms. |
![2D Structure of (3aR,5R,6S,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/77b81d50-86a6-11ee-898a-fd451f739b28.jpg "2D Structure of (3aR,5R,6S,8R,8aR,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-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 | 97.57% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.48% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.08% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.92% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.74% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.33% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.95% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.29% | 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.
| Inula japonica |
| PubChem | 50917741 |
| LOTUS | LTS0069508 |
| wikiData | Q105248993 |