[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate
| Internal ID | 90c60230-78f2-45a9-8412-a2e307708b5a |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate |
| SMILES (Canonical) | C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CCC2=C(C=CC3=C2C=C(O3)C(=O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| InChI | InChI=1S/C29H34O15/c30-10-19-21(33)23(35)25(37)28(42-19)41-16-7-8-17-15(14(16)6-3-12-1-4-13(32)5-2-12)9-18(40-17)27(39)44-29-26(38)24(36)22(34)20(11-31)43-29/h1-2,4-5,7-9,19-26,28-38H,3,6,10-11H2 |
| InChI Key | YNQVYIPIVGQAMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O15 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/53abf0d0-8802-11ee-ae5a-5302df4dcecf.jpg "2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-carboxylate")
| 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 | 98.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.67% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.57% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.29% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.97% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.42% | 95.78% |
| CHEMBL3194 | P02766 | Transthyretin | 89.10% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.61% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.92% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.39% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.29% | 85.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.97% | 97.88% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.79% | 82.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.17% | 96.37% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.10% | 95.50% |
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 | 73157332 |
| LOTUS | LTS0238235 |
| wikiData | Q105351084 |