[(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 1ba427ec-10e7-4e24-b799-fe0ef738f597
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O
• InChI: InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43+,44-,45+,46-,47+,48-,49+/m1/s1
• InChI Key: ALSDWGAQQGXOHC-KHKJGWCUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₄₈O₂₀
• Molecular Weight: 956.90 g/mol
• Exact Mass: 956.27389392 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 3.70

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.53%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.25%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.20%	95.56%
CHEMBL3194	P02766	Transthyretin	92.94%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.07%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.74%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.58%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.00%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.02%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.68%	85.14%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.62%	97.36%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.06%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.02%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.40%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.01%	85.31%

Plants that contains it

• Persicaria pensylvanica

Cross-Links

• PubChem: 157155115
• LOTUS: LTS0168912
• wikiData: Q104914322