(2S)-3-[2-[(4S,4aR,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
| Internal ID | bd54c783-a5e6-467d-80fa-ee257586baeb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-3-[2-[(4S,4aR,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2C(C1=O)O)(C)C)C)CCC3=CC(=O)OC3O |
| SMILES (Isomeric) | CC1=C([C@]2(CCCC([C@H]2[C@@H](C1=O)O)(C)C)C)CCC3=CC(=O)O[C@@H]3O |
| InChI | InChI=1S/C20H28O5/c1-11-13(7-6-12-10-14(21)25-18(12)24)20(4)9-5-8-19(2,3)17(20)16(23)15(11)22/h10,16-18,23-24H,5-9H2,1-4H3/t16-,17-,18+,20-/m1/s1 |
| InChI Key | XMFSQKSJFSGAHJ-FTEYMNFISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[2-[(4S,4aR,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3c4fbda0-8581-11ee-99a1-e71a5919228c.jpg "2D Structure of (2S)-3-[2-[(4S,4aR,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.99% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.77% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.37% | 94.75% |
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 sibiricus |
| PubChem | 163025531 |
| LOTUS | LTS0133601 |
| wikiData | Q105330714 |