[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: a3453fa0-f598-447c-a77b-f7b02c7907a8
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=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
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/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
• InChI: InChI=1S/C40H46O20/c1-53-26-15-21(16-27(54-2)32(26)48)6-9-30(46)56-18-29-33(49)34(50)35(51)40(58-29)60-38-36(52)39(55-12-11-20-4-8-23(43)25(45)14-20)57-28(17-41)37(38)59-31(47)10-5-19-3-7-22(42)24(44)13-19/h3-10,13-16,28-29,33-45,48-52H,11-12,17-18H2,1-2H3/b9-6+,10-5+/t28-,29-,33-,34+,35-,36-,37-,38-,39-,40+/m1/s1
• InChI Key: RSBQDFPUDMBHLI-DEYYYDLQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆O₂₀
• Molecular Weight: 846.80 g/mol
• Exact Mass: 846.25824385 g/mol
• Topological Polar Surface Area (TPSA): 310.00 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	99.67%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.57%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.99%	86.33%
CHEMBL3194	P02766	Transthyretin	95.51%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.83%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.39%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	91.74%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.47%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.92%	80.78%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.59%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	82.65%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.68%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.97%	92.62%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 102482896
• LOTUS: LTS0146437
• wikiData: Q105244525