(2S)-3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
| Internal ID | 56792dea-2551-471b-bcbc-63396f1871d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-12-6-5-7-16-19(12,3)9-8-13(2)20(16,4)11-15(21)14-10-17(22)24-18(14)23/h6,10,13,15-16,18,21,23H,5,7-9,11H2,1-4H3/t13-,15+,16+,18+,19+,20+/m1/s1 |
| InChI Key | BNWXVJHFKNLQQH-VJNPQNOSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/fcb89a30-85dd-11ee-b4e5-8dc9ee139e90.jpg "2D Structure of (2S)-3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-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 | 97.63% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.34% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.51% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.44% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.47% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.31% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.18% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.55% | 90.08% |
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.
| Callicarpa americana |
| PubChem | 162962110 |
| LOTUS | LTS0128307 |
| wikiData | Q104939074 |