2'-(beta-D-Glucopyranosyloxy)-3,5,6',7-tetrahydroxyflavone

Details

• Internal ID: ee4ac11b-6ecd-43e1-84a1-41c262f73b50
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7-trihydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O
• InChI: InChI=1S/C21H20O12/c22-6-12-15(26)17(28)19(30)21(33-12)32-10-3-1-2-8(24)14(10)20-18(29)16(27)13-9(25)4-7(23)5-11(13)31-20/h1-5,12,15,17,19,21-26,28-30H,6H2/t12-,15-,17+,19-,21-/m1/s1
• InChI Key: WLCYEFFWFTVKQR-GFOOFYSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₂
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.09547607 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 0.40

Synonyms

• Compound NP-017380
• 2'-(beta-D-Glucopyranosyloxy)-3,5,6',7-tetrahydroxyflavone
• AKOS040735571
• 3,5,7-trihydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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	99.40%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.40%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.52%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.55%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	92.62%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL3194	P02766	Transthyretin	90.60%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.57%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.25%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	84.21%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.84%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.81%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.36%	96.09%

Plants that contains it

• Scutellaria amoena

Cross-Links

• PubChem: 51136588
• LOTUS: LTS0159609
• wikiData: Q105307881