Cyanidin 3-glucogalactoside

Details

• Internal ID: 2338f61d-89a6-4fa0-aad8-bb01160d7fa1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1
• InChI Key: SOSQBIZNYUDNPG-HGHVJJQGSA-O
• Popularity: 2 references in papers

Physical and Chemical Properties

• 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

Synonyms

• DTXSID501110069
• 142562-01-4
• 2-(3,4-Dihydroxyphenyl)-3-[(6-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-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	99.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.10%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.59%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.69%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.99%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.74%	95.78%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3194	P02766	Transthyretin	87.72%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.57%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.04%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.98%	97.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.52%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.12%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.79%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	82.30%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	81.88%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.84%	94.45%

Plants that contains it

• Daucus carota

Cross-Links

• PubChem: 131751173
• LOTUS: LTS0185685
• wikiData: Q104396609