[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] hexanoate
| Internal ID | d00197f9-c28e-437b-bf51-ef056f55ff65 |
| 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] hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| SMILES (Isomeric) | CCCCCC(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C |
| InChI | InChI=1S/C28H34O10/c1-6-7-8-9-20(29)38-23-16(3)15(2)10-17(11-21(30)33-4)28(26(31)27(32)34-5)13-35-25-22(28)18(23)12-19-24(25)37-14-36-19/h11-12,15-16,23H,6-10,13-14H2,1-5H3 |
| InChI Key | CAOGJIYLLPIVFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O10 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.20 |
| 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] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/34752f60-8618-11ee-acdd-09c3b6c41a21.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] hexanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.74% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.54% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.83% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.99% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.80% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.01% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.84% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.34% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.29% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.99% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.28% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.60% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.90% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.60% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.15% | 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.
| There are no matching plants. |
| PubChem | 77915992 |
| LOTUS | LTS0150944 |
| wikiData | Q104951680 |