Quercetin 5,3'-dimethyl ether

Details

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Internal ID 83dd1042-ec5d-4385-844c-8a7bd25283a6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
IUPAC Name 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)O
SMILES (Isomeric) COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)OC)O)O
InChI InChI=1S/C17H14O7/c1-22-11-5-8(3-4-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
InChI Key NKJWZTPASPJYBA-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14O7
Molecular Weight 330.29 g/mol
Exact Mass 330.07395278 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.60

Synonyms

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Quercetin 5,3'-dimethyl ether
40554-94-7
Quercetin 5,3 inverted exclamation marka-dimethyl ether
3',5-O-dimethylquercetin
CHEMBL2043329
HY-N12274
LMPK12112547
FS-7398
3,4',7-trihydroxyl-3',5-dimethoxyflavone
CS-0897131
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Quercetin 5,3'-dimethyl ether

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 98.72% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.68% 94.00%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 93.74% 98.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.57% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.85% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL3194 P02766 Transthyretin 91.44% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.86% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.30% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.18% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.14% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.93% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.72% 99.23%
CHEMBL2424 Q04760 Glyoxalase I 81.72% 91.67%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.31% 95.78%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.68% 95.64%

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.
Heliotropium stenophyllum

Cross-Links

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PubChem 14162696
LOTUS LTS0077596
wikiData Q105180626