methyl 3-[(2R,3R)-4-[(4R,6R,7R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-2-(furan-3-yl)-3-methyl-6-oxo-2H-pyran-3-yl]propanoate
| Internal ID | e7399cb1-6f0a-4b8c-aff7-b9c7ed674f5e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 3-[(2R,3R)-4-[(4R,6R,7R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-2-(furan-3-yl)-3-methyl-6-oxo-2H-pyran-3-yl]propanoate |
| SMILES (Canonical) | CC1C(C(C(C2=C1OC(=C2)C3=CC(=O)OC(C3(C)CCC(=O)OC)C4=COC=C4)OC(=O)C)(C)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](C([C@H](C2=C1OC(=C2)C3=CC(=O)O[C@H]([C@]3(C)CCC(=O)OC)C4=COC=C4)OC(=O)C)(C)C)CC(=O)OC |
| InChI | InChI=1S/C30H36O10/c1-16-20(13-24(33)36-7)29(3,4)28(38-17(2)31)19-12-22(39-26(16)19)21-14-25(34)40-27(18-9-11-37-15-18)30(21,5)10-8-23(32)35-6/h9,11-12,14-16,20,27-28H,8,10,13H2,1-7H3/t16-,20-,27+,28+,30-/m1/s1 |
| InChI Key | JYIHRWVZYRQUSA-AMWMOWSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O10 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(2R,3R)-4-[(4R,6R,7R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-2-(furan-3-yl)-3-methyl-6-oxo-2H-pyran-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6dab1990-8596-11ee-83c3-37a983da3f5d.jpg "2D Structure of methyl 3-[(2R,3R)-4-[(4R,6R,7R)-4-acetyloxy-6-(2-methoxy-2-oxoethyl)-5,5,7-trimethyl-6,7-dihydro-4H-1-benzofuran-2-yl]-2-(furan-3-yl)-3-methyl-6-oxo-2H-pyran-3-yl]propanoate")
| 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 | 99.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.24% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.34% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.04% | 91.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.25% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.03% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.71% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.90% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.42% | 95.71% |
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.
| Xylocarpus granatum |
| PubChem | 101848628 |
| LOTUS | LTS0173410 |
| wikiData | Q105137026 |