Sambicyanin

Details

• Internal ID: 907f50a1-d350-4425-b34a-e8eee655af26
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1
• InChI Key: ZPPQIOUITZSYAO-UHFFFAOYSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₉O₁₅+
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.15064521 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 0.00

Synonyms

• Sambicyanin
• Cyanidin 3-xyloglucoside
• Sambucicyanin
• Cyanidin 3-O-xylosyl-glucoside
• PD161371
• FT-0777282

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	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.95%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.10%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.32%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.14%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.07%	95.78%
CHEMBL226	P30542	Adenosine A1 receptor	88.59%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.42%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	87.74%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.23%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.02%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.39%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.49%	97.36%
CHEMBL3194	P02766	Transthyretin	81.00%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.51%	92.68%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.28%	97.28%

Plants that contains it

• Sambucus canadensis
• Sambucus nigra
• Viburnum dilatatum

Cross-Links

• PubChem: 74976920
• LOTUS: LTS0178104
• wikiData: Q104388774