[(1S,3S,3aS,4S,5R,6R,7R,7aS)-3-[(1S)-1-acetyloxyethyl]-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate
| Internal ID | e1af7c9d-00fe-4673-842c-6456e5756bf8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S,3aS,4S,5R,6R,7R,7aS)-3-[(1S)-1-acetyloxyethyl]-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O13/c1-11-16(3)32(40)47-29-27-25(24(28(29)39)20(7)45-22(9)37)26(34(10)14-42-34)30(46-23(38)13-18(5)19(6)44-21(8)36)31(35(27)15-43-35)48-33(41)17(4)12-2/h13,16-17,19-20,24-27,29-31H,11-12,14-15H2,1-10H3/b18-13+/t16-,17-,19+,20+,24-,25+,26+,27+,29+,30-,31-,34-,35+/m1/s1 |
| InChI Key | KBIWUMHYWKJJQU-DGKPSGSUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H50O13 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,3aS,4S,5R,6R,7R,7aS)-3-[(1S)-1-acetyloxyethyl]-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/392c7ee0-8448-11ee-9add-b17a5eaced7f.jpg "2D Structure of [(1S,3S,3aS,4S,5R,6R,7R,7aS)-3-[(1S)-1-acetyloxyethyl]-1,6-bis[[(2R)-2-methylbutanoyl]oxy]-4-[(2S)-2-methyloxiran-2-yl]-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] (E,4S)-4-acetyloxy-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 | 98.53% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.93% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.39% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.83% | 96.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.86% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.41% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.37% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.75% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.52% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.37% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.30% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.02% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.59% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.52% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.50% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.33% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.11% | 82.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 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.
| Rugelia nudicaulis |
| PubChem | 163052161 |
| LOTUS | LTS0234202 |
| wikiData | Q105138270 |