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[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

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 1f71f972-4f27-4b8e-b452-689d049225bc
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2/t31-,34-,40-,41-,42-/m1/s1
InChI Key LXQFRGHXODSYNA-AEFLMXPHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H34O22
Molecular Weight 914.70 g/mol
Exact Mass 914.15417271 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP 4.00

Synonyms

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(2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-[4,6'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
CHEMBL159296
DTXSID801292797
3,3'-Di-O-galloylprodelphinidin B 5
(2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate)
[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

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 99.28% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.11% 91.49%
CHEMBL3194 P02766 Transthyretin 92.39% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.95% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.80% 96.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 89.77% 96.37%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.52% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.26% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.00% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.11% 89.00%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 86.45% 95.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.44% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.11% 92.94%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.01% 97.53%
CHEMBL2581 P07339 Cathepsin D 84.54% 98.95%
CHEMBL4208 P20618 Proteasome component C5 83.42% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.20% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.18% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.15% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.74% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.62% 95.78%

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 467308
LOTUS LTS0072530
wikiData Q105159014