[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
| Internal ID | d7c572ca-0858-405f-833b-463cb40ca015 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate |
| SMILES (Canonical) | CC1C(=O)C(C2C(C13CCC(O3)(C)CCO)(CCC(C2(C)COC(=O)C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CCO)(CC[C@H]([C@]2(C)COC(=O)C)OC(=O)C)C)O |
| InChI | InChI=1S/C24H38O8/c1-14-18(28)19(29)20-22(5,13-30-15(2)26)17(31-16(3)27)7-8-23(20,6)24(14)10-9-21(4,32-24)11-12-25/h14,17,19-20,25,29H,7-13H2,1-6H3/t14-,17-,19-,20+,21+,22+,23+,24-/m1/s1 |
| InChI Key | HMFMAEXXECBEBP-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 [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/82283750-85b5-11ee-9d20-6d07668b6e47.jpg "2D Structure of [(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl 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 | 97.26% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.19% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.35% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.03% | 91.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.57% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.82% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.23% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.00% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.56% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.24% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.77% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.21% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 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.
| Leonurus macranthus |
| PubChem | 122186911 |
| LOTUS | LTS0084630 |
| wikiData | Q105030479 |