Methyl 2-[2-(4-ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetate
| Internal ID | 05ac085e-8aac-4b7d-9cde-21a7f7a20be0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl 2-[2-(4-ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetate |
| SMILES (Canonical) | CC1(CCCC(C1CC(=O)OC)(C)C2CCC(CC2=O)(C)C=C)C |
| SMILES (Isomeric) | CC1(CCCC(C1CC(=O)OC)(C)C2CCC(CC2=O)(C)C=C)C |
| InChI | InChI=1S/C21H34O3/c1-7-20(4)12-9-15(16(22)14-20)21(5)11-8-10-19(2,3)17(21)13-18(23)24-6/h7,15,17H,1,8-14H2,2-6H3 |
| InChI Key | LDVSXMCXDQWZKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2-(4-ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-2-4-ethenyl-4-methyl-2-oxocyclohexyl-266-trimethylcyclohexylacetate.jpg "2D Structure of Methyl 2-[2-(4-ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.86% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.07% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.22% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.17% | 94.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.44% | 91.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.14% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.10% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.18% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.58% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.23% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.19% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.17% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.73% | 93.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.25% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.61% | 96.43% |
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.
| Vellozia compacta |
| PubChem | 162820436 |
| LOTUS | LTS0227938 |
| wikiData | Q104170853 |