Musizin glucoside, 6-hydroxy

Details

• Internal ID: fb96df2d-ebae-4a4f-ba5d-031965d33229
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• SMILES (Canonical): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3
• InChI Key: VJDBDVUFFPRHSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₉
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.12638228 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 0.90

Synonyms

• 6-Hydroxymusizin 8-O-b-D-glucopyranoside
• 23566-96-3
• 2-Acetyl-3-methyl-8-(beta-D-glucopyranosyloxy)-1,6-naphthalenediol
• DTXSID30946346
• CHEBI:172629
• NSC362402
• NSC-362402
• 1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• 7-Acetyl-3,8-dihydroxy-6-methylnaphthalen-1-yl hexopyranoside

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	98.28%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.81%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.92%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.03%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	87.78%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.00%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.36%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.77%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.66%	96.21%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.56%	97.21%

Plants that contains it

• Rheum palmatum
• Senna tora

Cross-Links

• PubChem: 338716
• LOTUS: LTS0173392
• wikiData: Q82923923