Feruloyl glucose

Details

• Internal ID: 0aeee02c-ac1a-49f9-a461-8d5901ea10c0
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)C(=O)C(C(C(C(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1
• InChI Key: FWHJRKHBZLMKQW-DZLOKQDQSA-N
• Popularity: 63 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): 165.00 Ų
• XlogP: -1.90

Synonyms

• feruloylglucose
• CHEBI:176353
• DTXSID801341736
• (E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione

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	98.41%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.93%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.88%	99.17%
CHEMBL3194	P02766	Transthyretin	89.58%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.53%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	87.80%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.14%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.41%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.08%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.20%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.00%	99.15%

Plants that contains it

• Capsicum annuum
• Malus pumila
• Vaccinium corymbosum

Cross-Links

• PubChem: 22842356
• LOTUS: LTS0148023
• wikiData: Q105105667