[5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[2-(2-methylbutanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
| Internal ID | aca8aab7-6185-404b-abe4-af01ca4e8cc8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[2-(2-methylbutanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C(C)CC)COC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)OC(=O)C(C)CC)COC(=O)C |
| InChI | InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3 |
| InChI Key | FFIQZYRUFYKEBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O11 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.33531241 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[2-(2-methylbutanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1144ab20-85cd-11ee-a49f-0bf38f2e412f.jpg "2D Structure of [5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[2-(2-methylbutanoyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-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 | 98.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.97% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.24% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.82% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.66% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.41% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.48% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.55% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.18% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.98% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.39% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.28% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.50% | 95.89% |
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 |
| Duboisia leichhardtii |
| Hyoscyamus albus |
| PubChem | 76394383 |
| LOTUS | LTS0071928 |
| wikiData | Q105268824 |