[6-[[3,4-Dihydroxy-5,6-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
| Internal ID | ce9d4dff-cc42-48b0-acd3-f906e26a275d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides |
| IUPAC Name | [6-[[3,4-dihydroxy-5,6-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(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)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OCC3C(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)O)O)O |
| InChI | InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)49)7-10-32(46)63-19-30-38(52)40(54)42(56)44(65-30)64-20-31-39(53)41(55)43(67-33(47)11-8-22-15-26(59-3)36(50)27(16-22)60-4)45(66-31)68-34(48)12-9-23-17-28(61-5)37(51)29(18-23)62-6/h7-18,30-31,38-45,49-56H,19-20H2,1-6H3 |
| InChI Key | MUQGQMDIXLYGAC-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 | 1.50 |
| There are no found synonyms. |
![2D Structure of [6-[[3,4-Dihydroxy-5,6-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/261d5a70-85b5-11ee-9f6b-c75c1aab33b5.jpg "2D Structure of [6-[[3,4-Dihydroxy-5,6-bis[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.13% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.99% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.72% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.22% | 92.50% |
| CHEMBL3194 | P02766 | Transthyretin | 86.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.64% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.09% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.31% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.50% | 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 | 162944838 |
| LOTUS | LTS0163442 |
| wikiData | Q105172653 |