8a-Methyl-3,5-dimethylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
| Internal ID | f702f2b0-5d92-4bac-b654-799ca5da5549 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 8a-methyl-3,5-dimethylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | CC12CC(CC(=C)C1CC3C(C2)OC(=O)C3=C)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC12CC(CC(=C)C1CC3C(C2)OC(=O)C3=C)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C21H30O8/c1-9-4-11(27-20-18(25)17(24)16(23)15(8-22)29-20)6-21(3)7-14-12(5-13(9)21)10(2)19(26)28-14/h11-18,20,22-25H,1-2,4-8H2,3H3 |
| InChI Key | GTRRRRNDNBGXLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 8a-Methyl-3,5-dimethylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/13e88e90-859c-11ee-bc41-5b4d58cd1c53.jpg "2D Structure of 8a-Methyl-3,5-dimethylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,4a,6,7,8,9,9a-octahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.87% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.58% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.09% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.12% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.83% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.33% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.77% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.03% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.10% | 96.37% |
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.
| Carpesium macrocephalum |
| PubChem | 73802118 |
| LOTUS | LTS0205582 |
| wikiData | Q105019375 |