1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone
| Internal ID | 884e2fac-d646-4bf6-bac0-f393e3430f2a |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | 1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone |
| SMILES (Canonical) | CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C28H36O14/c1-12(31)20-15(7-4-13-2-5-14(32)6-3-13)16(39-27-25(37)23(35)21(33)18(10-29)41-27)8-9-17(20)40-28-26(38)24(36)22(34)19(11-30)42-28/h2-3,5-6,8-9,18-19,21-30,32-38H,4,7,10-11H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 |
| InChI Key | RRWOYFGPRBTVHR-FJUFGMPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O14 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/8dd41b50-8638-11ee-bc1a-9bd4f40f597e.jpg "2D Structure of 1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone")
| 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 | 97.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.46% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.11% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.33% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.79% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.31% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.57% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.61% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
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.
| Scorzonera humilis |
| PubChem | 11972481 |
| LOTUS | LTS0254067 |
| wikiData | Q105244401 |