coumaroyl(3-OMe)(-2)Glc

Details

• Internal ID: 1502cf14-08a7-4378-b9d4-1f658fccaf5f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2O)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O
• InChI: InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1
• InChI Key: ADHNTNYEJYJUCU-ZSJFXSENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₉
• Molecular Weight: 356.32 g/mol
• Exact Mass: 356.11073221 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.30

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	99.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.95%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL3194	P02766	Transthyretin	92.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.49%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.69%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.23%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.33%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.22%	94.45%

Plants that contains it

• Capsicum annuum
• Malus pumila
• Vaccinium corymbosum

Cross-Links

• PubChem: 25245871
• LOTUS: LTS0182153
• wikiData: Q104909571