[(4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-8-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | 053f4f2d-4caa-469f-b806-9bfc4e3d3e06 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-8-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12C(CCCC13CO3)C(C(CC2OC(=O)C)(C)O)(C)C(CC4=CC(=O)OC4)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@](C[C@@H]2OC(=O)C)(C)O)(C)[C@H](CC4=CC(=O)OC4)OC(=O)C |
| InChI | InChI=1S/C26H36O10/c1-15(27)33-14-26-19(7-6-8-25(26)13-34-25)24(5,23(4,31)11-21(26)36-17(3)29)20(35-16(2)28)9-18-10-22(30)32-12-18/h10,19-21,31H,6-9,11-14H2,1-5H3/t19-,20+,21+,23+,24+,25+,26+/m1/s1 |
| InChI Key | OSLSOODERULCTP-TZJWSJTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O10 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-8-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/de6c9a50-878f-11ee-a77b-23435f4c938e.jpg "2D Structure of [(4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-8-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7-hydroxy-7,8-dimethylspiro[1,2,3,5,6,8a-hexahydronaphthalene-4,2'-oxirane]-4a-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.72% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.73% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.05% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.38% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.19% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.45% | 95.71% |
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.
| Scutellaria caucasica |
| PubChem | 10673228 |
| LOTUS | LTS0196861 |
| wikiData | Q105199103 |