4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | 368caa53-b82b-4be6-a2a2-cafcc37cb8b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(C2CCC3=CCOC3=O)(CO)OC)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@]([C@H]2CCC3=CCOC3=O)(CO)OC)(C)CO)O |
| InChI | InChI=1S/C21H34O6/c1-19-9-7-17(24)20(2,12-22)15(19)6-10-21(13-23,26-3)16(19)5-4-14-8-11-27-18(14)25/h8,15-17,22-24H,4-7,9-13H2,1-3H3/t15-,16-,17+,19+,20-,21-/m0/s1 |
| InChI Key | VXFOTPNGDROWNG-FDJRCERISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3709ba0-84a5-11ee-8b7b-6bb674b58d6f.jpg "2D Structure of 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-2,5-bis(hydroxymethyl)-2-methoxy-5,8a-dimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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 | 96.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.98% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.81% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.72% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.07% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.43% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
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 | 57402304 |
| LOTUS | LTS0080741 |
| wikiData | Q105298466 |