[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxyoxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate

Details

• Internal ID: 9f733e6a-2811-4789-80b9-d452e1ca92eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4R)-2-methyl-6-oxooxan-4-yl]oxyoxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate
• SMILES (Canonical): CC1CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H](CC(=O)O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C20H26O11/c1-9-4-11(7-16(25)28-9)29-20-19(18(27)17(26)14(8-21)30-20)31-15(24)6-10-2-3-12(22)13(23)5-10/h2-3,5,9,11,14,17-23,26-27H,4,6-8H2,1H3/t9-,11-,14-,17-,18+,19-,20+/m1/s1
• InChI Key: XYVFWDDUZMOSCQ-VJCQSXBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₁₁
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14751164 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -0.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.56%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.84%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.37%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.97%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.67%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.95%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.94%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.69%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.93%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.53%	94.00%

Plants that contains it

• Hymenophyllum barbatum

Cross-Links

• PubChem: 162922605
• LOTUS: LTS0121013
• wikiData: Q105344691