[4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate
| Internal ID | f38fb855-b454-4a2a-9c58-13ce2dfb1a48 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)C(=O)C=CC24CO4)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)C(=O)C=CC24CO4)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H30O8/c1-14-9-19(32-16(3)26)24(13-30-15(2)25)21(18(27)6-8-23(24)12-31-23)22(14,4)7-5-17-10-20(28)29-11-17/h6,8,10,14,19,21H,5,7,9,11-13H2,1-4H3 |
| InChI Key | ZECRFAVEBTUJCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-oxirane]-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/faef7590-83e0-11ee-abc7-35217354f98e.jpg "2D Structure of [4-acetyloxy-1,2-dimethyl-8-oxo-1-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4,8a-tetrahydronaphthalene-5,2'-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 | 97.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.20% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.30% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.32% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.34% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.08% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.01% | 94.80% |
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 reptans |
| Erigeron canadensis |
| PubChem | 5251631 |
| LOTUS | LTS0159847 |
| wikiData | Q105380147 |