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[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

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 076e86f4-71a4-4ce2-97cb-a52d7c72cb47
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H44O21/c1-15-25(44)31(50)36(61-39-33(52)30(49)27(46)23(59-39)14-54-37(53)17-5-3-2-4-6-17)40(55-15)56-19-11-20(43)24-21(12-19)57-34(16-7-9-18(42)10-8-16)35(28(24)47)60-38-32(51)29(48)26(45)22(13-41)58-38/h2-12,15,22-23,25-27,29-33,36,38-46,48-52H,13-14H2,1H3/t15-,22+,23+,25-,26+,27+,29-,30-,31+,32+,33+,36+,38-,39-,40-/m0/s1
InChI Key HBKXVPBTWWQREN-VBCUKZHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O21
Molecular Weight 860.80 g/mol
Exact Mass 860.23750841 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP -0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

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
CHEMBL1951 P21397 Monoamine oxidase A 99.51% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.88% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.83% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.73% 95.64%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.94% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 92.60% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.29% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.76% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.64% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.66% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.45% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.91% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.20% 99.15%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.29% 87.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.03% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.84% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.28% 97.36%

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 101715618
LOTUS LTS0065460
wikiData Q105025357