2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate
| Internal ID | a95d0e9c-bd9c-438a-b46f-1217e397f496 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate |
| SMILES (Canonical) | CC1C(=O)C(C2C(C13CCC(O3)(C)CCOC(=O)C)(CCC(C2(C)COC(=O)C)O)C)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CCOC(=O)C)(CC[C@H]([C@]2(C)COC(=O)C)O)C)O |
| InChI | InChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-31-16(3)26)17(27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-30-15(2)25/h14,17,19-20,27,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1 |
| InChI Key | SFTYKYKXFANQEL-VNHVOERZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O8 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5074bdd0-8740-11ee-9ac4-538a244dd633.jpg "2D Structure of 2-[(2'S,3R,4S,4aS,5S,7S,8R,8aS)-4-(acetyloxymethyl)-3,5-dihydroxy-2',4,7,8a-tetramethyl-6-oxospiro[1,2,3,4a,5,7-hexahydronaphthalene-8,5'-oxolane]-2'-yl]ethyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.44% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.52% | 91.65% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.77% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
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 macranthus |
| PubChem | 122186908 |
| LOTUS | LTS0107542 |
| wikiData | Q105252039 |