Xanthen-9-one, 5,8-dihydroxy-1-(beta-D-glucopyranosyloxy)-3-methoxy-

Details

• Internal ID: 90018686-5e87-420a-8fd2-9f02c6603015
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 5,8-dihydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES (Canonical): COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=CC(=C4O2)O)O
• SMILES (Isomeric): COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=CC(=C4O2)O)O
• InChI: InChI=1S/C20H20O11/c1-28-7-4-10-14(16(25)13-8(22)2-3-9(23)19(13)29-10)11(5-7)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
• InChI Key: CYNUMZCJGCZYTD-DIKOWXHZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₁₁
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.10056145 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.60

Synonyms

• CCRIS 5474
• Xanthen-9-one, 5,8-dihydroxy-1-(beta-D-glucopyranosyloxy)-3-methoxy-
• 9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-
• SCHEMBL21060607
• 5,8-dihydroxy-3-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• Q-100297

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	99.44%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.80%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.90%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.11%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.80%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL3194	P02766	Transthyretin	85.72%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.37%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.87%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.58%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%

Plants that contains it

• Swertia japonica

Cross-Links

• PubChem: 5487923
• LOTUS: LTS0193253
• wikiData: Q76309628