Cyanidin 3-O-[2''-O-(2'''-O-(sinapoyl) xylosyl) glucoside] 5-O-glucoside

Details

• Internal ID: e691546c-a8c7-481b-82a1-ead368eddc5a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
• IUPAC Name: [(2S,3R,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H](OC[C@H](C2O)O)OC3[C@H]([C@@H](C(O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O
• InChI: InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)52)3-6-30(50)66-39-31(51)22(49)15-60-42(39)67-40-36(56)34(54)29(14-45)65-43(40)63-27-12-19-23(61-38(27)17-4-5-20(47)21(48)9-17)10-18(46)11-24(19)62-41-37(57)35(55)33(53)28(13-44)64-41/h3-12,22,28-29,31,33-37,39-45,49,51,53-57H,13-15H2,1-2H3,(H3-,46,47,48,50,52)/p+1/t22-,28?,29?,31?,33-,34-,35+,36+,37?,39-,40?,41-,42+,43-/m1/s1
• InChI Key: HKRACDHMWOGFKJ-ODJWTQCBSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₉O₂₄+
• Molecular Weight: 949.80 g/mol
• Exact Mass: 949.26137743 g/mol
• Topological Polar Surface Area (TPSA): 364.00 Ų
• XlogP: 0.00

Synonyms

• LMPK12010195

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	99.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.81%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.71%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.85%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	95.56%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.77%	92.94%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.12%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.23%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.15%	99.17%
CHEMBL3194	P02766	Transthyretin	87.02%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.01%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	86.97%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.94%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.17%	94.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.81%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.73%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.71%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	85.00%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.91%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.01%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.55%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.69%	95.83%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44256800
• LOTUS: LTS0168515
• wikiData: Q23464998