4-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethyl]-2H-furan-5-one
| Internal ID | 88956ef2-489e-4f36-83db-62e864ba4d25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 4-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC(C3=CCOC3=O)OC)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@H](C3=CCOC3=O)OC)(C)CO)O |
| InChI | InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16-,17+,18-,20+,21+/m1/s1 |
| InChI Key | SJKRRZPXYGTAGA-ORJOSYTKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 4-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/09adaea0-821f-11ee-8f5a-692ff00f65f5.jpg "2D Structure of 4-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethyl]-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 | 95.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.75% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.06% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.89% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.13% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.09% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
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 | 162936735 |
| LOTUS | LTS0094669 |
| wikiData | Q105254374 |