[4-[(E)-2-[(2R,3R)-6-acetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
| Internal ID | 71703b8c-4991-4b91-9813-73772a04369d |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | [4-[(E)-2-[(2R,3R)-6-acetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC=C(C=C1)C=CC2=C3C(C(OC3=CC(=C2)OC(=O)C)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC=C(C=C1)/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)OC(=O)C)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C40H34O13/c1-21(41)47-31-12-8-27(9-13-31)7-10-28-15-34(50-24(4)44)20-37-38(28)39(30-16-32(48-22(2)42)19-33(17-30)49-23(3)43)40(53-37)29-11-14-35(51-25(5)45)36(18-29)52-26(6)46/h7-20,39-40H,1-6H3/b10-7+/t39-,40+/m1/s1 |
| InChI Key | LUHKRGIYESARFY-VGMHCTFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H34O13 |
| Molecular Weight | 722.70 g/mol |
| Exact Mass | 722.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [4-[(E)-2-[(2R,3R)-6-acetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ee4a9b00-857c-11ee-85c1-c586612b06c8.jpg "2D Structure of [4-[(E)-2-[(2R,3R)-6-acetyloxy-2-(3,4-diacetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.34% | 83.82% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 95.91% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.38% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.30% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.43% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 83.33% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
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.
| Maackia amurensis |
| PubChem | 163188119 |
| LOTUS | LTS0186370 |
| wikiData | Q105157434 |