[2-[4a-(acetyloxymethyl)-4-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbut-2-enoate
| Internal ID | 9746c76b-35e4-4b80-8112-6f6ee00dcab9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [2-[4a-(acetyloxymethyl)-4-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O8/c1-6-16(2)24(31)35-20(19-11-23(30)32-13-19)12-25(5)17(3)10-22(29)27(15-33-18(4)28)21(25)8-7-9-26(27)14-34-26/h6,11,17,20-22,29H,7-10,12-15H2,1-5H3 |
| InChI Key | SCADEYICDOGWSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [2-[4a-(acetyloxymethyl)-4-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8946e870-83ed-11ee-a28a-fd29d8490f79.jpg "2D Structure of [2-[4a-(acetyloxymethyl)-4-hydroxy-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.80% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.09% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.64% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.09% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.12% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.08% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.72% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.44% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.06% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
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.
| Ajuga decumbens |
| PubChem | 74343709 |
| LOTUS | LTS0124459 |
| wikiData | Q105249825 |