1,2,2'-Trisinapoylgentiobiose
| Internal ID | ba836d7c-890b-4333-8f3c-95acfdb59c08 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides |
| IUPAC Name | [2-[[3,4-dihydroxy-5,6-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O |
| InChI | InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3 |
| InChI Key | HVHNDGOZMSAQDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H52O23 |
| Molecular Weight | 960.90 g/mol |
| Exact Mass | 960.28993790 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | 2.00 |
| DTXSID801341817 |
| 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 | 99.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.94% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.42% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.52% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.28% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 86.31% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.13% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.93% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.41% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.23% | 96.95% |
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.
| Brassica napus |
| PubChem | 163002204 |
| LOTUS | LTS0251050 |
| wikiData | Q105034264 |