Malvidin

Details

• Internal ID: 5281ba7d-ced4-4ab8-8f21-994b468e5eec
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
• IUPAC Name: 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
• InChI: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
• InChI Key: KZMACGJDUUWFCH-UHFFFAOYSA-O
• Popularity: 329 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅O₇+
• Molecular Weight: 331.30 g/mol
• Exact Mass: 331.08177781 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.00

Synonyms

• 10463-84-0
• BRN 1691742
• CHEBI:6674
• 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion
• Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, acid anion
• Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, acid anion
• Benzopyrylium, 3 5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-
• .malvidin
• SCHEMBL21739
• CHEMBL255753
• DTXSID30146622
• 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
• C17H15O7
• BDBM50347138
• LMPK12010004
• C17-H15-O7
• LS-69066
• C08716
• 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium
• Q137220

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	17000 nM	IC50	PMID: 21641214

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	95.71%	92.68%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.56%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.33%	96.12%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.26%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.25%	99.15%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	84.95%	86.79%
CHEMBL2581	P07339	Cathepsin D	84.93%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.66%	98.11%
CHEMBL3194	P02766	Transthyretin	83.62%	90.71%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	83.52%	89.32%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.31%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.84%	95.56%

Plants that contains it

• Betula ermanii
• Cichorium intybus
• Cichorium pumilum
• Crescentia cujete
• Impatiens balsamina
• Lathyrus palustris
• Lavandula angustifolia subsp. angustifolia
• Lotus polyphyllos
• Medicago sativa
• Syzygium jambos
• Thalictrum filamentosum
• Vaccinium myrtillus
• Vicia faba

Cross-Links

• PubChem: 159287
• NPASS: NPC127624
• ChEMBL: CHEMBL255753
• LOTUS: LTS0176844
• wikiData: Q137220