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

Details

• Internal ID: c7894d7b-0d7b-4806-96b6-18e4e1301203
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one
• SMILES (Canonical): COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C22H26O10/c1-30-13-5-2-11(3-6-13)4-7-14(25)18-15(26)8-12(24)9-16(18)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: GOTAZLUFLPHQJU-MIUGBVLSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₀
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.15259702 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.90

Synonyms

• AKOS040739351
• NCGC00385165-01
• NS00097011
• T130279
• 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one
• NCGC00385165-01_C22H26O10_1-Propanone, 1-[2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-methoxyphenyl)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.40%	99.17%
CHEMBL4208	P20618	Proteasome component C5	94.03%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.39%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.91%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.18%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.54%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.48%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.05%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.94%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.18%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.36%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.32%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.02%	98.75%

Plants that contains it

• Iryanthera sagotiana

Cross-Links

• PubChem: 25799413
• LOTUS: LTS0222047
• wikiData: Q105014544