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4-O-Galloylarbutin

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 9fb000c8-8b9a-40d1-98e6-fbaf75317207
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H20O11/c20-7-13-17(30-18(27)8-5-11(22)14(24)12(23)6-8)15(25)16(26)19(29-13)28-10-3-1-9(21)2-4-10/h1-6,13,15-17,19-26H,7H2/t13-,15-,16-,17-,19-/m1/s1
InChI Key DARTZGNJQHJULK-OAIGWWADSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H20O11
Molecular Weight 424.40 g/mol
Exact Mass 424.10056145 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 0.00

Synonyms

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((2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxan-3-yl) 3,4,5-trihydroxybenzoate
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
RefChem:100216
CHEMBL498794
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of 4-O-Galloylarbutin

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 99.41% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.77% 99.17%
CHEMBL3194 P02766 Transthyretin 93.29% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.04% 94.00%
CHEMBL4208 P20618 Proteasome component C5 90.54% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.70% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.00% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.24% 99.15%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.80% 85.00%
CHEMBL2581 P07339 Cathepsin D 85.14% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.00% 83.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.76% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.07% 95.64%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.41% 86.92%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.71% 94.00%

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.
Eugenia hyemalis

Cross-Links

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PubChem 44586969
LOTUS LTS0227344
wikiData Q104399863