Cyanidin 3-O-xyloside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	65180ae6-2041-4952-b95e-1f6dc6ae8656
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
IUPAC Name	3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol
SMILES (Canonical)	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(O4)CO)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](O4)CO)O)O)O)O)O)O
InChI	InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17+,18-,20-/m1/s1
InChI Key	SBBFXSBQYRSIPP-AJYBTWMASA-O
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₁₉O₁₀+
Molecular Weight	419.40 g/mol
Exact Mass	419.09782180 g/mol
Topological Polar Surface Area (TPSA)	161.00 Å²
XlogP	0.00

Synonyms

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SCHEMBL6139067

DTXSID001341499

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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%
CHEMBL1951	P21397	Monoamine oxidase A	95.06%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.22%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.22%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.00%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.82%	95.78%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL3194	P02766	Transthyretin	86.69%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.00%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.75%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.66%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.60%	95.83%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Amelanchier alnifolia