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

Details

• Internal ID: 123d42e8-0bc3-4e96-a5e3-15f6172915d0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+/m0/s1
• InChI Key: YMWRMAOPKNYHMZ-AWLXQFOFSA-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): 304.00 Ų
• XlogP: -1.60

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	99.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.51%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.50%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.71%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.47%	96.00%
CHEMBL3194	P02766	Transthyretin	92.46%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.69%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.11%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.97%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.28%	86.92%
CHEMBL4208	P20618	Proteasome component C5	85.61%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.72%	96.37%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 162961104
• LOTUS: LTS0174821
• wikiData: Q105350778