4-[2-[6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | c64486f6-dd4a-4dd3-b862-9711a28b96fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[2-[6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(C2CCC3=CCOC3=O)CO)(C)CO)O |
| SMILES (Isomeric) | CC12CCC(C(C1CCC(C2CCC3=CCOC3=O)CO)(C)CO)O |
| InChI | InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3 |
| InChI Key | LMOGEODVJJLYGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 4-[2-[6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0f28e90-8615-11ee-adfe-4fb1ef799759.jpg "2D Structure of 4-[2-[6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.78% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.22% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.53% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.19% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.23% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.02% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.25% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 92.62% |
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.
| Andrographis paniculata |
| PubChem | 73035890 |
| LOTUS | LTS0075854 |
| wikiData | Q105154088 |