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[(2R,3R,4R,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-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)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 4db1b6d9-1e86-40ae-b1b3-3df067cfc1e0
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-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H46O19/c1-15-24(41)26(43)29(46)35(50-15)54-32-30(47)34(48-11-10-17-4-8-19(38)20(39)12-17)52-22(14-49-33-28(45)27(44)25(42)21(13-36)51-33)31(32)53-23(40)9-5-16-2-6-18(37)7-3-16/h2-9,12,15,21-22,24-39,41-47H,10-11,13-14H2,1H3/b9-5-/t15-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChI Key PMQVHVYIDZRZIK-PTZSGAFRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H46O19
Molecular Weight 770.70 g/mol
Exact Mass 770.26332923 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.70

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-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)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 99.66% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.56% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.17% 99.17%
CHEMBL3194 P02766 Transthyretin 94.52% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.12% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.81% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.45% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 92.25% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.23% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.16% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.16% 97.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.73% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.74% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.09% 96.95%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.74% 80.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.47% 91.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.43% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.21% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.20% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.37% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.32% 94.80%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102384937
LOTUS LTS0084815
wikiData Q105211672