Cyanidin 3-(6''-acetylglucoside)

Details

• Internal ID: 64b84cb6-daf4-4e78-aa2e-f434a480cc08
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O
• InChI: InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1
• InChI Key: HBXXDBKJLPLXPR-ZFVIQDPVSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃O₁₂+
• Molecular Weight: 491.40 g/mol
• Exact Mass: 491.11895116 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 0.00

Synonyms

• cyanidin 3-O-(6-O-acetyl-beta-D-glucoside)
• CHEBI:131449
• DTXSID701341490
• cyanidin 3-O-(6''-acetylglucoside)
• Cyanidin 3-O-(6''-acetyl-glucoside)
• Q27105141
• [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-acetyl-beta-D-glucopyranoside

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.29%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.70%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.41%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.07%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.49%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.96%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.37%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.43%	95.78%

Plants that contains it

• Allium schoenoprasum
• Melinis minutiflora
• Vaccinium corymbosum
• Vitis vinifera

Cross-Links

• PubChem: 15714477
• LOTUS: LTS0143699
• wikiData: Q27105141