[4-(2-Methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbutanoate
| Internal ID | 2642b99c-89d5-4cc2-9bc8-61700994c330 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | [4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| InChI | InChI=1S/C27H32O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h9-10,13-15,21H,7-8,11-12H2,1-6H3 |
| InChI Key | JXMLIDFLHAGBOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O10 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [4-(2-Methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/10121f90-8771-11ee-bd34-dd5843e9bda1.jpg "2D Structure of [4-(2-Methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-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 | 98.82% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 95.25% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.37% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.07% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.56% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.12% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.11% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.46% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.01% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.39% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.32% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.42% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.56% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.29% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.14% | 100.00% |
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.
| Kadsura japonica |
| PubChem | 75052150 |
| LOTUS | LTS0191986 |
| wikiData | Q105136650 |