[8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate
| Internal ID | 62c84426-55e1-4a01-85a0-43146c965878 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(=O)C2C(C(CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)CCC4=CC(=O)OC4 |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(=O)C2C(C(CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)CCC4=CC(=O)OC4 |
| InChI | InChI=1S/C29H40O10/c1-7-16(2)26(34)39-23-12-21(32)25-27(6,9-8-20-11-24(33)35-13-20)17(3)10-22(38-19(5)31)28(25,14-36-18(4)30)29(23)15-37-29/h11,16-17,22-23,25H,7-10,12-15H2,1-6H3 |
| InChI Key | XUXQPEZRTLXTOS-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) | 135.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/21dc5530-8545-11ee-bbbc-2f4af72b9327.jpg "2D Structure of [8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethyl-4-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,4a,6,7,8-hexahydronaphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate")
| 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 | 98.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.09% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.95% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.77% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.21% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.30% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.49% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.95% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.97% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.83% | 96.61% |
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 |
| PubChem | 5251264 |
| LOTUS | LTS0070212 |
| wikiData | Q105342705 |