[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate
| Internal ID | 17bd76ed-5440-4bb4-9610-7a5dbb04d611 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate |
| SMILES (Canonical) | C1=CC(=C2C=C(OC2=C1)C(=O)OC3C(C(C(C(O3)CO)O)O)O)CCC4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1=CC(=C2C=C(OC2=C1)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC4=CC=C(C=C4)O |
| InChI | InChI=1S/C23H24O9/c24-11-18-19(26)20(27)21(28)23(31-18)32-22(29)17-10-15-13(2-1-3-16(15)30-17)7-4-12-5-8-14(25)9-6-12/h1-3,5-6,8-10,18-21,23-28H,4,7,11H2/t18-,19-,20+,21-,23+/m1/s1 |
| InChI Key | DGBRFSIRTBNPRP-VZWAGXQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O9 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-1-benzofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/00e1ac70-86c8-11ee-86d8-c78dc107adaf.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-[2-(4-hydroxyphenyl)ethyl]-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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.06% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.89% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.00% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.80% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.05% | 94.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.97% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.96% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.93% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.04% | 93.04% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.22% | 86.92% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.22% | 96.37% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.49% | 82.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.08% | 95.93% |
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 | 10094985 |
| LOTUS | LTS0154748 |
| wikiData | Q104667084 |