(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0b6c0e83-9d67-4d34-bc2f-32ddcc923bfe |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-3-9(1-2-12(15)31)25-16(6-11-13(32)4-10(30)5-14(11)39-25)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 |
| InChI Key | MNKUMWVPHXPSLS-ZOTFFYTFSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C27H31O16+ |
| Molecular Weight | 611.50 g/mol |
| Exact Mass | 611.16120990 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/71836190-82de-11ee-9202-2132a4821fe6.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.72% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.99% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.50% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.71% | 91.49% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.59% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.69% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.38% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.69% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 85.68% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.87% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 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.
| Pericallis hybrida |
| PubChem | 102148660 |
| LOTUS | LTS0127137 |
| wikiData | Q105168431 |