[(1S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
| Internal ID | 53c3a2c4-a4c8-4f75-b40e-c9633db8dc54 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-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)C4CC5CCOC5O4)COC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)O[C@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4)COC(=O)C |
| InChI | InChI=1S/C29H44O9/c1-7-16(2)25(32)37-21-8-10-28(14-35-28)29(15-34-18(4)30)23(36-19(5)31)12-17(3)27(6,24(21)29)22-13-20-9-11-33-26(20)38-22/h16-17,20-24,26H,7-15H2,1-6H3/t16?,17-,20-,21+,22+,23+,24-,26+,27-,28+,29-/m1/s1 |
| InChI Key | LVCGFOUBGCCIHG-CLPBXADVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O9 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-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/2023/11/919df490-86d0-11ee-95dd-751adf6e508f.jpg "2D Structure of [(1S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-4a-(acetyloxymethyl)-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 | 96.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.32% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.34% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.31% | 97.28% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.17% | 95.58% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.17% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.71% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.57% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.46% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.90% | 89.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.79% | 91.65% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.22% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.04% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.47% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.23% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.88% | 99.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.47% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.14% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.94% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.45% | 92.50% |
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 genevensis |
| Ajuga reptans |
| PubChem | 101619545 |
| LOTUS | LTS0127476 |
| wikiData | Q104666828 |