Malvidin 3-O-arabinoside

Details

• Internal ID: 2551e16f-0d82-496f-b9de-1fedf7838d05
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: (2R,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O
• InChI: InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18-,20+,22+/m0/s1
• InChI Key: ZWAAFZOEMBEAAF-YGUHJOONSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃O₁₁+
• Molecular Weight: 463.40 g/mol
• Exact Mass: 463.12403655 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 0.00

Synonyms

• DTXSID601341485

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	99.10%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	97.37%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.38%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.33%	89.00%
CHEMBL204	P00734	Thrombin	90.84%	96.01%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.47%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.91%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.49%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.11%	99.15%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.43%	89.32%
CHEMBL2581	P07339	Cathepsin D	84.29%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	83.94%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.92%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.57%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.31%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

• Prunus avium
• Vaccinium corymbosum
• Vitis vinifera

Cross-Links

• PubChem: 25079994
• LOTUS: LTS0042107
• wikiData: Q104667384