[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate

Details

• Internal ID: 8db9f628-da98-4a25-bcf9-d7d789f1d52a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate
• SMILES (Canonical): C1=CC(=C(C=C1CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CC(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC/C(=C/CO)/CO)O)O)O)O)O
• InChI: InChI=1S/C19H26O11/c20-4-3-11(7-21)8-29-19-18(27)17(26)16(25)14(30-19)9-28-15(24)6-10-1-2-12(22)13(23)5-10/h1-3,5,14,16-23,25-27H,4,6-9H2/b11-3+/t14-,16-,17-,18-,19-/m1/s1
• InChI Key: SPEAUKMMJNSLEL-TZUBGXFXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₁
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.14751164 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.18%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.76%	86.92%
CHEMBL3194	P02766	Transthyretin	90.62%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.07%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.53%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.50%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.53%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	82.51%	91.49%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.42%	94.00%

Plants that contains it

• Hymenophyllum barbatum

Cross-Links

• PubChem: 11048264
• LOTUS: LTS0135439
• wikiData: Q105257383