1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Details

• Internal ID: b1545415-bd2c-4fc6-a8c1-50f89eba87b9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/t16-,18-,19+,20-,21-/m1/s1
• InChI Key: ZYUSTWOCCKABCY-QNDFHXLGSA-N
• Popularity: 1 reference 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): 177.00 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

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	99.19%	91.11%
CHEMBL3194	P02766	Transthyretin	94.11%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.44%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.02%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.53%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.20%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.39%	91.71%
CHEMBL4208	P20618	Proteasome component C5	85.36%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.47%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.56%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.97%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.59%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.98%	99.15%

Plants that contains it

• Antirrhinum majus

Cross-Links

• PubChem: 25203147
• LOTUS: LTS0230952
• wikiData: Q105386437