[2-Acetyloxy-1-(1-acetyloxyethyl)-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] 4-hydroxy-3-methylpent-2-enoate
| Internal ID | 6a925dfd-82c7-4ea3-8504-95398c515c3f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [2-acetyloxy-1-(1-acetyloxyethyl)-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] 4-hydroxy-3-methylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O12/c1-12-16(3)33(40)46-30-25-19(6)29(45-24(39)14-18(5)20(7)36)32(47-34(41)17(4)13-2)28(35(11)15-42-35)27(25)26(21(8)43-22(9)37)31(30)44-23(10)38/h14,16-17,20-21,25-32,36H,6,12-13,15H2,1-5,7-11H3 |
| InChI Key | YPDPZYXQIFYATC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O12 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.34587709 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [2-Acetyloxy-1-(1-acetyloxyethyl)-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] 4-hydroxy-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/875534b0-8646-11ee-af03-b13763b12ea6.jpg "2D Structure of [2-Acetyloxy-1-(1-acetyloxyethyl)-3,6-bis(2-methylbutanoyloxy)-4-methylidene-7-(2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] 4-hydroxy-3-methylpent-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.30% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.00% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.85% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.79% | 89.63% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.93% | 97.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.94% | 95.93% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.62% | 82.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.02% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.33% | 97.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.97% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.89% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.20% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.15% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.15% | 95.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.06% | 92.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.35% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.16% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.77% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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.
| Ligularia narynensis |
| PubChem | 163007679 |
| LOTUS | LTS0028267 |
| wikiData | Q105351646 |