beta-D-Glucopyranose, 6-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-, 1,2-bis[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]

Details

• Internal ID: fcdadcb9-2466-48aa-bc45-922043f62172
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)CO)O)O
• InChI: InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H,19-20H2,1-6H3/b10-7+,11-8+,12-9+/t30-,31-,38-,39-,40+,41+,42-,43-,44-,45+/m1/s1
• InChI Key: HVHNDGOZMSAQDC-PKCRMPFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₂O₂₃
• Molecular Weight: 960.90 g/mol
• Exact Mass: 960.28993790 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: 2.00

Synonyms

• 155380-01-1
• beta-D-Glucopyranose, 6-O-[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]-, 1,2-bis[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate]

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	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.94%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.42%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.52%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.42%	85.14%
CHEMBL3194	P02766	Transthyretin	86.31%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.13%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.93%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.23%	96.95%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 101378225
• LOTUS: LTS0152529
• wikiData: Q105034262