[(3R,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
| Internal ID | 3b3d5fef-cea9-4474-a686-1bd342e16dab |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [(3R,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1COC(C(C1O)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C28H26O12/c1-12(29)39-21-10-36-28(25(31)24(21)30)40-26-15-8-19(34-3)18(33-2)7-14(15)22(23-16(26)9-35-27(23)32)13-4-5-17-20(6-13)38-11-37-17/h4-8,21,24-25,28,30-31H,9-11H2,1-3H3/t21-,24-,25+,28-/m1/s1 |
| InChI Key | PDCZTHZYQGOSBV-DAHKTCFSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H26O12 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(3R,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/53599c00-84ff-11ee-a4dc-6d3bbdbc7379.jpg "2D Structure of [(3R,4S,5S,6R)-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.48% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.33% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.86% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.79% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.13% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.51% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.96% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.62% | 91.49% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.35% | 80.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.35% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.18% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.50% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.10% | 92.94% |
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.
| Phyllanthus oligospermus |
| PubChem | 16082067 |
| LOTUS | LTS0129678 |
| wikiData | Q105206325 |