coumaroyl(3-OH)(-6)Glc4Ac(b)-O-Ph(4-OH)

Details

• Internal ID: c48bbf89-8979-41f8-8238-115e174fbead
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OC1C(OC(C(C1O)O)OC2=CC=C(C=C2)O)COC(=O)C=CC3=CC(=C(C=C3)O)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC=C(C=C2)O)COC(=O)/C=C/C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C23H24O11/c1-12(24)32-22-18(11-31-19(28)9-3-13-2-8-16(26)17(27)10-13)34-23(21(30)20(22)29)33-15-6-4-14(25)5-7-15/h2-10,18,20-23,25-27,29-30H,11H2,1H3/b9-3+/t18-,20-,21-,22-,23-/m1/s1
• InChI Key: LYTWLKJBWFAYMW-JIZKKLGHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₁
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.13186158 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 1.40

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	99.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.93%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.56%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.04%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.53%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.25%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.76%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.34%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.79%	95.93%
CHEMBL3194	P02766	Transthyretin	89.30%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.02%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.64%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.32%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.57%	92.50%

Plants that contains it

• Vaccinium dunalianum

Cross-Links

• PubChem: 72737667
• LOTUS: LTS0209043
• wikiData: Q105159580