delphinidin 3-O-beta-D-glucoside betaine

Details

• Internal ID: 0577d2f5-b54a-4c51-93ce-c3bbe8d084e9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,24-30H,6H2/t15-,17-,18+,19-,21-/m1/s1
• InChI Key: XIIACXXCJBZLHS-PEVLUNPASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₂
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.09547607 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -1.50

Synonyms

• CHEBI:144776
• 3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-olate
• 5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one

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	99.45%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.76%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.93%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.51%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.78%	99.17%
CHEMBL3194	P02766	Transthyretin	89.46%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.45%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.86%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.48%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.34%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.26%	96.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.13%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%

Plants that contains it

• Berberis integerrima
• Camellia sinensis
• Clarkia speciosa
• Dacrycarpus dacrydioides
• Geranium sylvaticum
• Hibiscus syriacus
• Malvaviscus arboreus
• Penstemon serrulatus
• Phaseolus vulgaris
• Pistacia lentiscus
• Ribes nigrum
• Vaccinium arboreum
• Vaccinium corymbosum
• Vaccinium myrtillus
• Vitis vinifera

Cross-Links

• PubChem: 165559
• LOTUS: LTS0073780
• wikiData: Q104252982