Iriflophenone 3-C-glucoside

Details

• Internal ID: ef748ace-1916-4320-9a22-4169b14ce8da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
• SMILES (Canonical): C1=CC(=CC=C1C(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=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)O
• InChI: InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1
• InChI Key: BZYKNVLTMWYEFA-ZJKJAXBQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₁₀
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.10564683 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: -0.10

Synonyms

• 104669-02-5
• Iriflophenone-3-C-beta-flucoside
• Iriflophenone 3-C-beta-D-glucopyranoside
• Iriflophenone 3-C-b-D-glucopyranoside
• (4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
• Iriflophenone 3-C-beta-D-glucoside
• (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol
• MEGxp0_001276
• CHEMBL3358632
• ACon1_001328
• DTXSID00904231
• HY-N4008
• MFCD20260926
• Iriflophenone 3-C--D-glucopyranoside
• AKOS040733463
• NCGC00180623-01
• MS-27007
• CS-0024421
• BRD-K02278754-001-01-1
• Iriflophenone 3-C-beta-D-glucopyranoside, analytical standard
• Iriflophenone 3-C-b-D-glucopyranosideIriflophenone 3-C-b-D-glucopyranoside

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	98.47%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.03%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.88%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL3194	P02766	Transthyretin	87.21%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.40%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.08%	90.00%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 184358
• LOTUS: LTS0135801
• wikiData: Q72484861