3-hydroxy-5,8-dimethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

Details

• Internal ID: c5228eb9-6598-4ea2-977d-43b1f41b95d8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 3-hydroxy-5,8-dimethoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES (Canonical): COC1=C2C(=C(C=C1)OC)OC3=C(C2=O)C(=CC(=C3)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C2C(=C(C=C1)OC)OC3=C(C2=O)C(=CC(=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H22O11/c1-28-9-3-4-10(29-2)20-15(9)17(25)14-11(30-20)5-8(23)6-12(14)31-21-19(27)18(26)16(24)13(7-22)32-21/h3-6,13,16,18-19,21-24,26-27H,7H2,1-2H3/t13-,16-,18+,19-,21+/m1/s1
• InChI Key: DUANMTAIMXQVFX-AQZWWPQGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.40

Synonyms

There are no found synonyms.

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	98.04%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.52%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.36%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.07%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL3194	P02766	Transthyretin	86.85%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.16%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.69%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.20%	96.21%
CHEMBL4040	P28482	MAP kinase ERK2	82.97%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.85%	95.89%
CHEMBL2535	P11166	Glucose transporter	81.51%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.92%	86.92%
CHEMBL4208	P20618	Proteasome component C5	80.05%	90.00%

Plants that contains it

• Swertia petiolata

Cross-Links

• PubChem: 163018588
• LOTUS: LTS0163702
• wikiData: Q104989124