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

Details

• Internal ID: 46624faa-262d-47a9-bcf6-11a4b01401c4
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)C2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-14-25(42)28(45)30(47)33(51-14)24-27(44)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-35-31(48)29(46)26(43)21(12-36)52-35)32(24)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+/m0/s1
• InChI Key: HSCLQSPSVTYNJR-MDWIMCBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: -1.90

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	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.00%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.40%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.69%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.57%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.01%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.82%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.23%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.96%	86.92%
CHEMBL3194	P02766	Transthyretin	89.78%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.02%	96.37%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.02%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.09%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.29%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.32%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.09%	80.78%

Plants that contains it

• Echinacea purpurea

Cross-Links

• PubChem: 163193110
• LOTUS: LTS0068610
• wikiData: Q105032975