7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
| Internal ID | 037c0adb-1b65-4e56-97b6-adaa738787ee |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol |
| SMILES (Canonical) | CC1C(C2=C(C3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)OC)O)O)OC)C(=C2CO1)O)C5=C6C(C(OCC6=C(C7=C5C=C(C=C7OC)OC8C(C(C(C(O8)CO)OC)O)O)O)C)O)O |
| SMILES (Isomeric) | CC1C(C2=C(C3=C(C(=CC(=C3)OC4C(C(C(C(O4)CO)OC)O)O)OC)C(=C2CO1)O)C5=C6C(C(OCC6=C(C7=C5C=C(C=C7OC)OC8C(C(C(C(O8)CO)OC)O)O)O)C)O)O |
| InChI | InChI=1S/C44H54O20/c1-15-33(47)31-21(13-59-15)35(49)27-19(7-17(9-23(27)55-3)61-43-39(53)37(51)41(57-5)25(11-45)63-43)29(31)30-20-8-18(62-44-40(54)38(52)42(58-6)26(12-46)64-44)10-24(56-4)28(20)36(50)22-14-60-16(2)34(48)32(22)30/h7-10,15-16,25-26,33-34,37-54H,11-14H2,1-6H3 |
| InChI Key | HMXWSPAAHABNRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H54O20 |
| Molecular Weight | 902.90 g/mol |
| Exact Mass | 902.32084411 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/838060c0-870c-11ee-8ec9-b39ff265cbe8.jpg "2D Structure of 7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol")
| 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 | 99.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.59% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.09% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.30% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.92% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.75% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.53% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.79% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
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.
| There are no matching plants. |
| PubChem | 139584103 |
| LOTUS | LTS0129038 |
| wikiData | Q104168017 |