3-((6-O-(2-Carboxyacetyl)-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium

Details

• Internal ID: 82fe81d2-73b7-4f95-a143-c8b42d236f0c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• InChI: InChI=1S/C36H42O24/c37-8-19-24(45)27(48)29(50)34(57-19)55-16-2-1-11(3-15(16)41)32-18(6-13-14(40)4-12(39)5-17(13)54-32)56-36-31(52)33(26(47)21(59-36)10-53-23(44)7-22(42)43)60-35-30(51)28(49)25(46)20(9-38)58-35/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,40,41,42,43)/p+1/t19-,20-,21-,24-,25-,26-,27+,28+,29-,30-,31-,33+,34-,35+,36-/m1/s1
• InChI Key: XXFRPBJBDCHDPB-JALHFSQLSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₃O₂₄+
• Molecular Weight: 859.70 g/mol
• Exact Mass: 859.21442723 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: 0.00

Synonyms

• 3-((6-O-(2-Carboxyacetyl)-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2-(4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium
• 3-[[6-O-(2-Carboxyacetyl)-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]oxy]-2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-1-benzopyrylium
• RefChem:273005
• Cyanidin 3-(3-glucosyl-6-malonylglucoside)-4'-glucoside
• DTXSID601100447
• LMPK12010222
• Cyanidin 3-O-(3''-O-beta-glucopyranosyl-6''-O-malonyl-beta-glucopyranoside)-4'-O-beta-glucopyranoside
• 2-[3-Hydroxy-4-(beta-D-glucopyranosyloxy)phenyl]-3-[3-O-beta-D-glucopyranosyl-6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]-5,7-dihydroxy-1-benzopyrylium
• 3-[[6-O-(2-Carboxyacetyl)-3-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl]oxy]-2-[4-(I(2)-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-1-benzopyrylium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.10%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.47%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.07%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.36%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.81%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.29%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.23%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.19%	86.92%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.99%	83.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	81.68%	92.50%
CHEMBL3194	P02766	Transthyretin	81.68%	90.71%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 101268576
• LOTUS: LTS0080380
• wikiData: Q105344004