Quercetin 3,7,3',4'-tetra-O-sulfate

Details

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Internal ID 39886d18-0409-4825-a650-df1aeebb6622
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones
IUPAC Name [2-(3,4-disulfooxyphenyl)-5-hydroxy-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate
SMILES (Canonical) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChI Key OMQGPSILOWIPLU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H10O19S4
Molecular Weight 622.50 g/mol
Exact Mass 621.86991278 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP -0.20

Synonyms

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CHEBI:186471
LMPK12112313
[2-(3,4-disulooxyphenyl)-5-hydroxy-4-oxo-3-sulooxychromen-7-yl] hydrogen sulate

2D Structure

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2D Structure of Quercetin 3,7,3',4'-tetra-O-sulfate

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.89% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.36% 95.56%
CHEMBL3194 P02766 Transthyretin 92.00% 90.71%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.46% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.40% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.14% 86.92%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 88.88% 95.53%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.16% 95.78%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.50% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.32% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.10% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.22% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.89% 85.31%

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.
Flaveria bidentis

Cross-Links

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PubChem 10348956
LOTUS LTS0151240
wikiData Q105194460