[8a-(acetyloxymethyl)-4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate
| Internal ID | 7a4a262e-4fd2-4dfb-9d01-6ad111ba5a23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [8a-(acetyloxymethyl)-4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)COC(=O)C)(C)C(CC4=CC(=O)OC4)OC(=O)C)(C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C(C2C1(C3(CCC2)CO3)COC(=O)C)(C)C(CC4=CC(=O)OC4)OC(=O)C)(C)O |
| InChI | InChI=1S/C29H40O10/c1-7-17(2)25(33)39-23-13-26(5,34)27(6,22(38-19(4)31)11-20-12-24(32)35-14-20)21-9-8-10-28(15-37-28)29(21,23)16-36-18(3)30/h7,12,21-23,34H,8-11,13-16H2,1-6H3 |
| InChI Key | PKXNYUFSWTWHDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O10 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [8a-(acetyloxymethyl)-4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6df36a50-8795-11ee-8714-876bbb876f64.jpg "2D Structure of [8a-(acetyloxymethyl)-4-[1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] 2-methylbut-2-enoate")
| 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 | 98.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.35% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.50% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.66% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.57% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.28% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.05% | 100.00% |
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 alpina |
| PubChem | 85117092 |
| LOTUS | LTS0209526 |
| wikiData | Q105210753 |