galloyl(-6)Glc(b)-O-coumaroyl

Details

• Internal ID: e8aa293a-13f0-478b-beea-45e597c09a13
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
• InChI: InChI=1S/C22H22O12/c23-12-4-1-10(2-5-12)3-6-16(26)34-22-20(30)19(29)18(28)15(33-22)9-32-21(31)11-7-13(24)17(27)14(25)8-11/h1-8,15,18-20,22-25,27-30H,9H2/b6-3+/t15-,18-,19+,20-,22+/m1/s1
• InChI Key: IZMVWQPUEFMACV-BDJYXTGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₂
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.11112613 g/mol
• Topological Polar Surface Area (TPSA): 203.00 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	99.45%	91.11%
CHEMBL3194	P02766	Transthyretin	97.45%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.96%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.32%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	91.31%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.13%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.77%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.38%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.69%	85.31%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.91%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.83%	89.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.45%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.19%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.74%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.14%	95.50%

Plants that contains it

• Myriophyllum verticillatum

Cross-Links

• PubChem: 15126898
• LOTUS: LTS0195858
• wikiData: Q105123315