Petunidin 3-galactoside

Details

• Internal ID: 789b4e95-18bf-4b56-9ff8-4eb6c0f5118e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
• InChI: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
• InChI Key: CCQDWIRWKWIUKK-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃O₁₂+
• Molecular Weight: 479.40 g/mol
• Exact Mass: 479.11895116 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 0.00

Synonyms

• 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• 1-Benzopyrylium,2-(3,4-dihydroxy-5-methoxyphenyl)-3-(b-D-glucopyranosyloxy)-5,7-dihydroxy-
• CHEBI:192951
• Petunidin 3-O-beta-D-galactopyranoside
• FT-0775812

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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.29%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.56%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.16%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.87%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.65%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.30%	97.36%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.47%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.83%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.56%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%
CHEMBL3194	P02766	Transthyretin	82.74%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.95%	94.75%

Plants that contains it

• Prunus avium
• Vaccinium angustifolium
• Vaccinium myrtillus
• Vitis vinifera

Cross-Links

• PubChem: 14311149
• LOTUS: LTS0178327
• wikiData: Q104667388