(2S,3R,4S,5S,6R)-2-[4-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | ba6ce7ae-f142-40bf-be22-ff8a2a99404b |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
InChI | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(3-13(14)32)25-16(6-11-12(31)4-10(30)5-15(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 | RNNDUDNKXCUQFJ-ZOTFFYTFSA-O |
Popularity | 1 reference 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. |
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 | 97.47% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 92.42% | 95.78% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.39% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.09% | 99.15% |
CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.92% | 91.49% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.40% | 92.94% |
CHEMBL3194 | P02766 | Transthyretin | 86.83% | 90.71% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.85% | 86.92% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.36% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.91% | 89.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.33% | 96.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.26% | 95.83% |
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.
Abelmoschus esculentus |
Allium cepa |
PubChem | 101268575 |
LOTUS | LTS0177055 |
wikiData | Q105241588 |