[(3aS,4R,6aS,7R,8S,10aS)-8-hydroxy-7-[[(2S)-2-hydroxy-4-methyl-2,3-dihydrofuran-5-yl]methyl]-7,8-dimethyl-3,5-dioxo-3a,4,6,6a,9,10-hexahydro-1H-benzo[d][2]benzofuran-4-yl] acetate
| Internal ID | 0c8026cf-e727-452b-9c80-712368579762 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aS,4R,6aS,7R,8S,10aS)-8-hydroxy-7-[[(2S)-2-hydroxy-4-methyl-2,3-dihydrofuran-5-yl]methyl]-7,8-dimethyl-3,5-dioxo-3a,4,6,6a,9,10-hexahydro-1H-benzo[d][2]benzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O8/c1-11-7-16(25)30-14(11)9-20(3)15-8-13(24)18(29-12(2)23)17-19(26)28-10-22(15,17)6-5-21(20,4)27/h15-18,25,27H,5-10H2,1-4H3/t15-,16+,17+,18+,20-,21+,22+/m1/s1 |
| InChI Key | RTIQZFSZRZQRNI-SSEZJGRHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,6aS,7R,8S,10aS)-8-hydroxy-7-[[(2S)-2-hydroxy-4-methyl-2,3-dihydrofuran-5-yl]methyl]-7,8-dimethyl-3,5-dioxo-3a,4,6,6a,9,10-hexahydro-1H-benzo[d][2]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4becffe0-8595-11ee-9db7-b5631874bcbe.jpg "2D Structure of [(3aS,4R,6aS,7R,8S,10aS)-8-hydroxy-7-[[(2S)-2-hydroxy-4-methyl-2,3-dihydrofuran-5-yl]methyl]-7,8-dimethyl-3,5-dioxo-3a,4,6,6a,9,10-hexahydro-1H-benzo[d][2]benzofuran-4-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.16% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.68% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.22% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.47% | 97.28% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.51% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.18% | 91.24% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.72% | 97.47% |
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.
| Leonurus cardiaca |
| PubChem | 162915133 |
| LOTUS | LTS0184724 |
| wikiData | Q105245166 |