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3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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 eeeb50df-a405-4b5b-8391-26cc3d637369
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C39H50O27/c1-9-32(64-37-29(55)25(51)21(47)16(6-40)61-37)28(54)31(57)36(58-9)59-11-4-12(43)19-15(5-11)60-33(10-2-13(44)20(46)14(45)3-10)34(24(19)50)65-39-35(27(53)23(49)18(8-42)63-39)66-38-30(56)26(52)22(48)17(7-41)62-38/h2-5,9,16-18,21-23,25-32,35-49,51-57H,6-8H2,1H3
InChI Key CLPBFJUHEFMKAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O27
Molecular Weight 950.80 g/mol
Exact Mass 950.25394631 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP -4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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 99.77% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.26% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 97.24% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.43% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.56% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.16% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.56% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.57% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.38% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.88% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.64% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.34% 96.21%
CHEMBL3194 P02766 Transthyretin 82.28% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.34% 86.92%

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.
Embelia keniensis

Cross-Links

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PubChem 162999509
LOTUS LTS0260463
wikiData Q104963762