[3-[[4,5-Dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | 1b9627d2-169b-4c55-b331-3a7f9a144a8a |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [3-[[4,5-dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC(=O)C4=CC(=C(C(=C4)OC)O)OC)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC(=O)C4=CC(=C(C(=C4)OC)O)OC)COC5C(C(C(C(O5)CO)O)O)OC(=O)C6=CC(=C(C(=C6)OC)O)OC |
| InChI | InChI=1S/C46H54O21/c1-56-26-11-21(12-27(57-2)36(26)48)34-25(19-65-46-43(41(53)39(51)33(17-47)66-46)67-45(55)23-15-30(60-5)38(50)31(16-23)61-6)24(9-20-10-32(62-7)40(52)42(63-8)35(20)34)18-64-44(54)22-13-28(58-3)37(49)29(14-22)59-4/h10-16,24-25,33-34,39,41,43,46-53H,9,17-19H2,1-8H3 |
| InChI Key | IJMHQVJGUDNULH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H54O21 |
| Molecular Weight | 942.90 g/mol |
| Exact Mass | 942.31575873 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [3-[[4,5-Dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0ddc5580-8606-11ee-a6cb-99af5ba5b8ad.jpg "2D Structure of [3-[[4,5-Dihydroxy-3-(4-hydroxy-3,5-dimethoxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.66% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.00% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.55% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.20% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.79% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.47% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.16% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.57% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
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.
| Strychnos vanprukii |
| PubChem | 72832715 |
| LOTUS | LTS0232078 |
| wikiData | Q105113995 |