[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
| Internal ID | dd3608cd-9d1d-4ca4-96d5-21200caf2a47 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O11/c1-12-15-26(40)46-25-19-37(10)24(18-22(8)31(43)33(45-23(9)39)34(37)47-27(41)16-13-2)30-29(20(4)5)32(49-36(44)21(6)7)35(38(25,30)11)48-28(42)17-14-3/h18,20-21,24-25,29-35,43H,12-17,19H2,1-11H3/t24-,25-,29+,30+,31-,32+,33-,34+,35-,37+,38-/m0/s1 |
| InChI Key | QLUDWBOGDUAVPY-BLMFEHNISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H60O11 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/74cd2d00-82c9-11ee-9fdc-3ddf3ab7ca03.jpg "2D Structure of [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aS,10bR)-7-acetyloxy-3,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-(2-methylpropanoyloxy)-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate")
| 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 | 99.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.68% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.14% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.64% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.94% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.99% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.85% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.85% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.73% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.99% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.91% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.49% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.63% | 82.50% |
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.
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| There are no matching plants. |
| PubChem | 163105683 |
| LOTUS | LTS0070664 |
| wikiData | Q105223795 |