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

Details

• Internal ID: b9b4c331-e08e-4119-8547-7a0206bf8ad5
• 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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OCCC4=CC(=C(C=C4)O)O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C36H48O21/c1-50-20-11-15(3-6-18(20)40)4-7-24(42)56-32-23(14-52-34-29(47)27(45)25(43)21(12-37)53-34)55-35(51-9-8-16-2-5-17(39)19(41)10-16)31(49)33(32)57-36-30(48)28(46)26(44)22(13-38)54-36/h2-7,10-11,21-23,25-41,43-49H,8-9,12-14H2,1H3/b7-4+/t21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1
• InChI Key: QODPXINWDPSRLV-MQMHLWSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₂₁
• Molecular Weight: 816.80 g/mol
• Exact Mass: 816.26880854 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: -2.30

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	99.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.02%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.99%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL3194	P02766	Transthyretin	94.39%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.11%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.31%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.29%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.82%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.66%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.28%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.81%	80.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.51%	92.62%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 102482898
• LOTUS: LTS0143268
• wikiData: Q105224819