4-O-[[1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
| Internal ID | 3c641bba-9078-42c8-aec3-8b16ea2bcb6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 4-O-[[1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate |
| SMILES (Canonical) | CC1=CCCC2C1(CCC(C2(C)CCC(C)C(=O)OC)COC(=O)CCC(=O)OC)C |
| SMILES (Isomeric) | CC1=CCCC2C1(CCC(C2(C)CCC(C)C(=O)OC)COC(=O)CCC(=O)OC)C |
| InChI | InChI=1S/C25H40O6/c1-17(23(28)30-6)12-14-25(4)19(16-31-22(27)11-10-21(26)29-5)13-15-24(3)18(2)8-7-9-20(24)25/h8,17,19-20H,7,9-16H2,1-6H3 |
| InChI Key | TUKMOWNZCNYDFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O6 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 4-O-[[1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/1e898300-8576-11ee-9717-e5cd9d551c33.jpg "2D Structure of 4-O-[[1-(4-methoxy-3-methyl-4-oxobutyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.93% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.81% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.05% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.77% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.34% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.75% | 93.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.68% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.18% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.64% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.49% | 96.43% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.03% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.68% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
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.
| Chrysothamnus stylosus |
| PubChem | 14020120 |
| LOTUS | LTS0132578 |
| wikiData | Q105264826 |