[5-[[4,6-Diacetyloxy-5-(2-methylbutanoyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate
| Internal ID | 82822e9b-02de-429d-9b77-d589ae748a7c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | [5-[[4,6-diacetyloxy-5-(2-methylbutanoyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate |
| SMILES (Canonical) | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C3=C2OC(C3)C(=C)C)OC(=O)C)C(=O)C(C)CC)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C3=C2OC(C3)C(=C)C)OC(=O)C)C(=O)C(C)CC)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C31H36O10/c1-10-15(5)26(35)25-29(38-18(8)33)20(28-21(30(25)39-19(9)34)13-24(40-28)14(3)4)12-22-27(37-17(7)32)16(6)23(11-2)41-31(22)36/h15,24H,3,10-13H2,1-2,4-9H3 |
| InChI Key | CXZDQMAOZOJPGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O10 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [5-[[4,6-Diacetyloxy-5-(2-methylbutanoyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f3f1f9f0-85c6-11ee-8381-8b09ca1a307f.jpg "2D Structure of [5-[[4,6-Diacetyloxy-5-(2-methylbutanoyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.71% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.74% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.27% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.08% | 96.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.08% | 96.37% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.75% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.28% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.69% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.10% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.11% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.03% | 94.80% |
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.
| Helichrysum cephaloideum |
| PubChem | 163050156 |
| LOTUS | LTS0136406 |
| wikiData | Q104972191 |