[5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
| Internal ID | 242c0e4c-e2da-44ca-a515-976ee5e3d87f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[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)O)COC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CCC2(CO2)C3(C1C(C(CC3OC(=O)C)C)(C)CC(C4=CC(=O)OC4)O)COC(=O)C |
| InChI | InChI=1S/C29H42O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h11,16-17,21-23,25,32H,7-10,12-15H2,1-6H3 |
| InChI Key | BRIXIZXUQQCUIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O10 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.40 |
| NSC627647 |
| [5-acetoxy-4a-(acetoxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-spiro[decalin-4,2'-oxirane]-1-yl] 2-methylbutanoate |
| Butanoic acid, 2-methyl-, 8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran]-4-yl ester |
![2D Structure of [5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/56e6f540-8629-11ee-b365-278f7b3e8d45.jpg "2D Structure of [5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[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 | 99.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.55% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.68% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.38% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.55% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.26% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.82% | 89.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.19% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.49% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.29% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.05% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.17% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.36% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.75% | 94.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.02% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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 ciliata |
| Ajuga decumbens |
| Ajuga nipponensis |
| PubChem | 494585 |
| LOTUS | LTS0217351 |
| wikiData | Q104944842 |