[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 7b65cab9-4a5b-403b-b6f4-d0da4a1c1914
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O
• InChI: InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2
• InChI Key: UHIGZYLCYRQESL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₁
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.14751164 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.60

Synonyms

• [6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL299	P17252	Protein kinase C alpha	600 nM	IC50	via Super-PRED

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%
CHEMBL3194	P02766	Transthyretin	95.83%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.13%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.56%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.53%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.15%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.52%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.92%	96.37%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.78%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.24%	94.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.65%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.27%	95.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.47%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.82%	95.56%

Plants that contains it

• Ajuga nipponensis
• Digitalis purpurea
• Globularia alypum
• Globularia orientalis
• Hymenophyllum nephrophyllum
• Meehania urticifolia
• Phlomoides hamosa
• Plantago lagopus
• Plantago lanceolata
• Plantago major
• Primulina tabacum

Cross-Links

• PubChem: 78380899
• LOTUS: LTS0133175
• wikiData: Q105272904