[2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylpropanoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate
| Internal ID | 27261904-8a0b-4dc4-9538-490df6b92ad1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylpropanoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O11/c1-9-19(4)30(38)44-25(23-13-27(36)39-15-23)14-31(8)20(5)12-26(42-22(7)35)33(17-40-21(6)34)28(31)24(43-29(37)18(2)3)10-11-32(33)16-41-32/h13,18-20,24-26,28H,9-12,14-17H2,1-8H3 |
| InChI Key | DXRWSWJHXRJGBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O11 |
| Molecular Weight | 620.70 g/mol |
| Exact Mass | 620.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylpropanoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c4026520-8582-11ee-8781-893e7db19dcd.jpg "2D Structure of [2-[4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-(2-methylpropanoyloxy)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 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 | 98.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.32% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.86% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.39% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.70% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.64% | 90.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.11% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.28% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.82% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.80% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.62% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.16% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 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 macrosperma |
| PubChem | 162878876 |
| LOTUS | LTS0150065 |
| wikiData | Q104991169 |