1,3-bis(4-(D-glucopyranosyloxy)benzyl)citrate
| Internal ID | 5fde40c4-9c44-49b8-b1fc-96004d1b2524 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-hydroxy-4-oxo-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44) |
| InChI Key | PMVCHAWVCIWVLP-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C32H40O19 |
| Molecular Weight | 728.60 g/mol |
| Exact Mass | 728.21637904 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | -2.70 |
| AKOS037514770 |
| FT-0775473 |
| 1,3-bis(4-(D-glucopyranosyloxy)benzyl)citrate |
| 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 | 96.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.46% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.19% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.29% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.14% | 96.61% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.39% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.00% | 94.97% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.94% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.43% | 86.92% |
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.
| Artemisia absinthium |
| Gastrodia elata |
| PubChem | 75144772 |
| LOTUS | LTS0209788 |
| wikiData | Q105211763 |