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[(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-(3,4-dihydroxyphenyl)prop-2-enoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ba71a6d3-5a0c-434a-bf96-382565844358
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-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI InChI=1S/C35H46O21/c36-11-20-24(43)26(45)28(47)33(52-20)51-13-22-31(55-23(42)6-3-14-1-4-16(38)18(40)9-14)32(56-35-29(48)27(46)25(44)21(12-37)53-35)30(49)34(54-22)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/b6-3+/t20-,21-,22-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1
InChI Key LLFCZEOAXOOCOI-MIDHLASHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O21
Molecular Weight 802.70 g/mol
Exact Mass 802.25315847 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP -2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(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-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.75% 91.11%
CHEMBL3194 P02766 Transthyretin 94.97% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.41% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.26% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.07% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.88% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.94% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 90.38% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 90.06% 91.49%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.47% 96.95%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.47% 96.37%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.42% 94.62%
CHEMBL2581 P07339 Cathepsin D 86.13% 98.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.15% 80.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 81.40% 95.93%
CHEMBL4208 P20618 Proteasome component C5 80.65% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Digitalis lanata

Cross-Links

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PubChem 10795450
LOTUS LTS0238459
wikiData Q105153472