6,7-dimethoxy-4-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-1H-benzo[f][2]benzofuran-3-one
| Internal ID | 8ae50531-24d1-4877-b5b3-feeb8604b587 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 6,7-dimethoxy-4-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-1H-benzo[f][2]benzofuran-3-one |
| SMILES (Canonical) | COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4OC6C(C(C(C(O6)CO)O)O)O)OCO5)C(=O)OC3 |
| SMILES (Isomeric) | COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4OC6C(C(C(C(O6)CO)O)O)O)OCO5)C(=O)OC3 |
| InChI | InChI=1S/C27H26O12/c1-33-16-4-11-3-12-9-35-26(32)21(12)22(13(11)5-17(16)34-2)14-6-18-19(37-10-36-18)7-15(14)38-27-25(31)24(30)23(29)20(8-28)39-27/h3-7,20,23-25,27-31H,8-10H2,1-2H3 |
| InChI Key | HNLDQOZYWMHPHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O12 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 6,7-dimethoxy-4-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-1H-benzo[f][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/b3b829c0-84e4-11ee-982b-11cdc52d00db.jpg "2D Structure of 6,7-dimethoxy-4-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]-1H-benzo[f][2]benzofuran-3-one")
| 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 | 99.24% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 98.06% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.29% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.14% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.65% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.46% | 94.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 90.25% | 92.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.38% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.34% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.90% | 94.73% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.37% | 82.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.76% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.32% | 95.83% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.03% | 91.49% |
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.
| Justicia procumbens |
| PubChem | 85219463 |
| LOTUS | LTS0240162 |
| wikiData | Q105030929 |