Delphinidin 3-(6"-acetylgalactoside)

Details

• Internal ID: 50e905b9-3688-4913-ac32-45913c159be1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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)O
• SMILES (Isomeric): 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)O
• InChI: InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1
• InChI Key: QPXIWIXIRHZIMM-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃O₁₃+
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.11386578 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 0.00

Synonyms

• Delphinidin 3-(6"-acetylgalactoside)
• Delphinidin 3-O-(6''-acetyl-galactoside)

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	99.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.51%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.32%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.45%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.23%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.46%	99.15%
CHEMBL3194	P02766	Transthyretin	83.18%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.52%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.67%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.40%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.93%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.42%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.01%	94.75%

Plants that contains it

• Vaccinium corymbosum

Cross-Links

• PubChem: 74977044
• LOTUS: LTS0093332
• wikiData: Q105225642