methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate
| Internal ID | 069a1b89-f49d-4582-b35e-9288203a2808 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate |
| SMILES (Canonical) | CC1=CCCC(C1CCC23CC(CCC2=O)C(=C)C3)(C)C(=O)OC |
| SMILES (Isomeric) | CC1=CCC[C@@]([C@H]1CC[C@]23C[C@H](CCC2=O)C(=C)C3)(C)C(=O)OC |
| InChI | InChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1 |
| InChI Key | NUOVUYJGGZJZBZ-PZBISTMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b83f4460-86c6-11ee-a213-ab7c3f1f7330.jpg "2D Structure of methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 88.28% | 96.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.39% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.60% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.07% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.26% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.05% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.99% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.82% | 97.50% |
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.
| Ichthyothere terminalis |
| PubChem | 162912735 |
| LOTUS | LTS0169756 |
| wikiData | Q105185967 |