[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: f96ea4a9-a46a-431a-b6e6-487e8d85f044
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H42O18/c39-17-27-35(55-30(46)12-6-20-3-9-23(41)25(43)15-20)36(34(50)37(53-27)51-14-13-21-4-10-24(42)26(44)16-21)56-38-33(49)32(48)31(47)28(54-38)18-52-29(45)11-5-19-1-7-22(40)8-2-19/h1-12,15-16,27-28,31-44,47-50H,13-14,17-18H2/b11-5+,12-6+/t27-,28-,31-,32+,33-,34-,35-,36-,37-,38+/m1/s1
• InChI Key: GKIBFAJWPMKFPD-QKRVJUIFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂O₁₈
• Molecular Weight: 786.70 g/mol
• Exact Mass: 786.23711449 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.70

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	99.61%	91.11%
CHEMBL3194	P02766	Transthyretin	96.89%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.00%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.82%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.63%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.12%	86.92%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.91%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.12%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.02%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.76%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.62%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	88.93%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.13%	89.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.29%	96.37%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.55%	80.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.76%	91.71%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.28%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.50%	95.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.50%	85.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.93%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 102482897
• LOTUS: LTS0210940
• wikiData: Q105010020