[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | bb9598ef-7dd2-498d-bb60-c92e2d5402b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C35H46O19/c1-15-25(41)27(43)29(45)35(51-15)54-32-30(46)34(48-10-9-17-3-6-18(36)20(38)11-17)52-23(14-50-33-28(44)26(42)21(39)13-49-33)31(32)53-24(40)8-5-16-4-7-19(37)22(12-16)47-2/h3-8,11-12,15,21,23,25-39,41-46H,9-10,13-14H2,1-2H3 |
| InChI Key | RNIOTCRMLGGHMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O19 |
| Molecular Weight | 770.70 g/mol |
| Exact Mass | 770.26332923 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ce42f460-8741-11ee-832c-4b8a81ec126e.jpg "2D Structure of [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 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 | 99.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.21% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.14% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.68% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.54% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.92% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.32% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.24% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.21% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.33% | 80.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.30% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.47% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.39% | 85.31% |
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.
| Scrophularia nodosa |
| Scrophularia scorodonia |
| PubChem | 73799193 |
| LOTUS | LTS0072310 |
| wikiData | Q104667953 |