4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Details

• Internal ID: 3226b196-a57f-4e8c-8649-c5101133d94a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1
• InChI Key: POQICXMTUPVZMX-WNJKXWAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₁₀
• Molecular Weight: 418.30 g/mol
• Exact Mass: 418.08999677 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.30

Synonyms

• A6TZV8UD2K
• 4H-1-Benzopyran-4-one, 3-(alpha-L-arabinofuranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-
• C20-H18-O10
• Kaempferol-3-O-arabinofuranoside
• DTXSID20964670
• Kaempferol 3-O-beta-D-xylofuranoside
• 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl pentofuranoside
• 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-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	99.20%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.54%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.62%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL3194	P02766	Transthyretin	89.10%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.61%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.33%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.93%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.71%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	81.09%	98.35%

Plants that contains it

• Euphorbia jolkinii
• Foeniculum vulgare
• Juglans regia
• Rodgersia podophylla
• Sorbaria sorbifolia
• Speranskia tuberculata

Cross-Links

• PubChem: 5748554
• NPASS: NPC116474