coumaroyl(3-OH)(-6)Glc(b)-O-Ph(4-Ac)

Details

• Internal ID: a1e72eca-40b0-4432-a4b6-1cd416160675
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
• SMILES (Isomeric): CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
• InChI: InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1
• InChI Key: VOQFGNABAAEXTC-PZPWNCOQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₀
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.13694696 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 0.80

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	99.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.34%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.78%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.05%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.78%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.31%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL3194	P02766	Transthyretin	88.19%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.55%	94.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.80%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.01%	95.89%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.59%	80.78%
CHEMBL226	P30542	Adenosine A1 receptor	82.26%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.41%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.09%	98.95%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 118729331
• LOTUS: LTS0000738
• wikiData: Q105290344