(1S,2R,5R,11R,12R,15R)-2,6,6,11-tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione
| Internal ID | 8c7ddf93-17ce-4044-8610-964c2e2773a9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | (1S,2R,5R,11R,12R,15R)-2,6,6,11-tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC45C3(C4)CCC5)C)C |
| SMILES (Isomeric) | C[C@]12C=CC(=O)OC([C@@H]1CC(=O)[C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CCC5)C)(C)C |
| InChI | InChI=1S/C22H30O3/c1-18(2)15-12-16(23)20(4)14(19(15,3)10-7-17(24)25-18)6-11-21-8-5-9-22(20,21)13-21/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3/t14-,15+,19-,20+,21-,22-/m1/s1 |
| InChI Key | UQTDTFGCPOVWBK-CSXWMVMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O3 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,11R,12R,15R)-2,6,6,11-tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3dd93d20-8568-11ee-b2ac-757b3bf807c7.jpg "2D Structure of (1S,2R,5R,11R,12R,15R)-2,6,6,11-tetramethyl-7-oxapentacyclo[13.3.1.01,15.02,12.05,11]nonadec-9-ene-3,8-dione")
| 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 | 95.84% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.03% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.36% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.69% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.43% | 90.71% |
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.
| Simarouba amara |
| PubChem | 16086564 |
| LOTUS | LTS0212623 |
| wikiData | Q105277441 |