Orellanine-4,4'-diglucopyranoside
| Internal ID | a87f3a9f-03b7-46c2-a15e-a8f56b84a44f |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 2-[3-hydroxy-2-[3-hydroxy-1-oxido-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-ium-2-yl]-1-oxidopyridin-1-ium-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=C[N+](=C(C(=C1OC2C(C(C(C(O2)CO)O)O)O)O)C3=[N+](C=CC(=C3O)OC4C(C(C(C(O4)CO)O)O)O)[O-])[O-] |
| SMILES (Isomeric) | C1=C[N+](=C(C(=C1OC2C(C(C(C(O2)CO)O)O)O)O)C3=[N+](C=CC(=C3O)OC4C(C(C(C(O4)CO)O)O)O)[O-])[O-] |
| InChI | InChI=1S/C22H28N2O16/c25-5-9-15(29)17(31)19(33)21(39-9)37-7-1-3-23(35)11(13(7)27)12-14(28)8(2-4-24(12)36)38-22-20(34)18(32)16(30)10(6-26)40-22/h1-4,9-10,15-22,25-34H,5-6H2 |
| InChI Key | CUHMKQWODSWBAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O16 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14388281 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | -5.50 |
| There are no found synonyms. |
| 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 | 96.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 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.
| Solanum torvum |
| PubChem | 139587467 |
| LOTUS | LTS0107110 |
| wikiData | Q105329467 |