[2-acetyloxy-4-[(2R,3R)-3-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]phenyl] acetate
| Internal ID | 4e2c5e89-73f4-48ac-898d-38c731dd0a69 |
| Taxonomy | Lignans, neolignans and related compounds > Stilbenolignans |
| IUPAC Name | [2-acetyloxy-4-[(2R,3R)-3-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C=C(C=C1)C2C(OC3=C(O2)C=CC(=C3)C=CC4=CC(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=C(C=C(C=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-40(30-16-33(49-23(3)43)20-34(17-30)50-24(4)44)39(53-36)29-10-12-35(51-25(5)45)38(18-29)52-26(6)46/h7-20,39-40H,1-6H3/b8-7+/t39-,40-/m1/s1 |
| InChI Key | ZTMMKJBOOFCGTD-WLGFPTLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H34O14 |
| Molecular Weight | 738.70 g/mol |
| Exact Mass | 738.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-4-[(2R,3R)-3-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/13cc0f40-86b6-11ee-96ad-890ec3f0aefb.jpg "2D Structure of [2-acetyloxy-4-[(2R,3R)-3-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]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 | 95.50% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.74% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.02% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.65% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.51% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.55% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.20% | 86.92% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.33% | 92.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.58% | 85.31% |
| CHEMBL3194 | P02766 | Transthyretin | 80.08% | 90.71% |
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.
| Maackia amurensis |
| PubChem | 163187173 |
| LOTUS | LTS0229776 |
| wikiData | Q105383022 |