Azaleatin 3-glucoside

Details

• Internal ID: 8284193b-4fed-457e-94c4-bf396e8bc35e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18?,19?,22+/m1/s1
• InChI Key: HJOBXPHWOUTSLV-VZIAGGLWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₂
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.11112613 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 0.10

Synonyms

• CHEBI:188000
• LMPK12112542
• 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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	99.54%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.78%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.67%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.82%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.62%	86.92%
CHEMBL3194	P02766	Transthyretin	83.97%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.32%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	81.50%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.55%	95.78%

Plants that contains it

• Carya illinoinensis

Cross-Links

• PubChem: 44259529
• LOTUS: LTS0124830
• wikiData: Q105029362