(3aS,4aS,7R,8R,8aR,9aS)-7,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
| Internal ID | a6850f49-8d88-4de0-b64e-5615b2789b6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3aS,4aS,7R,8R,8aR,9aS)-7,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC1=CC(C(C2(C1CC3C(C2)OC(=O)C3=C)C)O)O |
| SMILES (Isomeric) | CC1=C[C@H]([C@@H]([C@]2([C@H]1C[C@@H]3[C@H](C2)OC(=O)C3=C)C)O)O |
| InChI | InChI=1S/C15H20O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-13,16-17H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15+/m0/s1 |
| InChI Key | JOCVTPCEWQNAQR-MRWSCNBVSA-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 | 0.90 |
| There are no found synonyms. |
![2D Structure of (3aS,4aS,7R,8R,8aR,9aS)-7,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a030f40-8576-11ee-a866-31920406e3ee.jpg "2D Structure of (3aS,4aS,7R,8R,8aR,9aS)-7,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,4a,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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.35% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.17% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.87% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.15% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.53% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.63% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.59% | 96.09% |
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.
| Helianthus grosseserratus |
| PubChem | 163016531 |
| LOTUS | LTS0066893 |
| wikiData | Q105132266 |