Quercetin 4'-isobutyrate

Details

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Internal ID 27a742be-6168-45dc-9e19-1a71d9c4280f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name [2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
SMILES (Isomeric) CC(C)C(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI InChI=1S/C19H16O8/c1-8(2)19(25)27-13-4-3-9(5-11(13)21)18-17(24)16(23)15-12(22)6-10(20)7-14(15)26-18/h3-8,20-22,24H,1-2H3
InChI Key RTGAIXBQQQCKJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H16O8
Molecular Weight 372.30 g/mol
Exact Mass 372.08451746 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 2.70

Synonyms

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LMPK12112302

2D Structure

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2D Structure of Quercetin 4'-isobutyrate

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 97.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.80% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 95.58% 96.12%
CHEMBL3194 P02766 Transthyretin 94.57% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.25% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.99% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.94% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.84% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.19% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.84% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 87.73% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.27% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.43% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.38% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.15% 93.65%
CHEMBL1937 Q92769 Histone deacetylase 2 81.00% 94.75%

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.
Traversia baccharoides

Cross-Links

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PubChem 44259328
LOTUS LTS0134058
wikiData Q105245128