5-Hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 7433a15e-e227-4765-84cb-7b3886a2bdc1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
• InChI: InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
• InChI Key: DLIKSSGEMUFQOK-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.60

Synonyms

• 529-55-5
• Naringenin-7-O-glucoside
• NSC-135064
• Flavanone + 3O, O-Hex
• SCHEMBL13625098
• NSC135064
• AKOS032948313
• FT-0778089

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	99.46%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.47%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.35%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.27%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.54%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.32%	86.92%
CHEMBL4208	P20618	Proteasome component C5	88.12%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.01%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.88%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.28%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.29%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.01%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.91%	99.23%

Plants that contains it

• Abies nephrolepis
• Acer pictum subsp. mono
• Antirrhinum majus
• Citrus medica
• Dracocephalum tanguticum
• Helichrysum arenarium
• Holarrhena pubescens
• Hydrangea macrophylla
• Juniperus communis
• Pelargonium reniforme
• Phyllanthus emblica
• Pinus massoniana
• Populus tremuloides
• Prunus × yedoensis
• Prunus avium
• Prunus dulcis
• Prunus mume
• Viscum articulatum
• Viscum coloratum

Cross-Links

• PubChem: 282013
• LOTUS: LTS0207777
• wikiData: Q104984380