4,2',4'-Trihydroxy-6'-methoxychalcone 4-glucoside

Details

• Internal ID: c27bf09b-141f-4cec-9b01-be3536bb3d27
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES (Canonical): COC1=CC(=CC(=C1C(=O)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C22H24O10/c1-30-16-9-12(24)8-15(26)18(16)14(25)7-4-11-2-5-13(6-3-11)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: XFTTZTFVVSTHCE-YKCILCNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.10

Synonyms

• LMPK12120288

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	99.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.08%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.61%	86.33%
CHEMBL3194	P02766	Transthyretin	93.88%	90.71%
CHEMBL4208	P20618	Proteasome component C5	92.31%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.08%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.28%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.72%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.64%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.01%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.77%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.26%	86.92%

Plants that contains it

• Pyracantha coccinea

Cross-Links

• PubChem: 21729319
• LOTUS: LTS0124485
• wikiData: Q76512110