[4,5-Dihydroxy-6-[4-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | da93d743-4b5b-4fad-9e8a-f8c7f35a32a3 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [4,5-dihydroxy-6-[4-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H54O19/c1-57-33-16-25(7-11-31(33)50)9-13-40(52)63-24-39-47(66-41(53)14-10-26-8-12-32(51)34(17-26)58-2)43(55)44(56)48(65-39)67-46-37(61-5)18-27(19-38(46)62-6)15-29-23-64-45(30(29)22-49)28-20-35(59-3)42(54)36(21-28)60-4/h7-14,16-21,29-30,39,43-45,47-51,54-56H,15,22-24H2,1-6H3 |
| InChI Key | CRTIAUCJLPETGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H54O19 |
| Molecular Weight | 934.90 g/mol |
| Exact Mass | 934.32592949 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-6-[4-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/86e9a330-83bc-11ee-befc-0fccc5863f83.jpg "2D Structure of [4,5-Dihydroxy-6-[4-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 | 99.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.06% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.81% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.72% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.52% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.83% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.92% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.47% | 89.62% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.94% | 85.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.75% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.45% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.45% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.10% | 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.
| Brucea javanica |
| PubChem | 162893961 |
| LOTUS | LTS0048666 |
| wikiData | Q104968858 |