Quercetagetin 3-methyl ether

Details

Top
Internal ID 9fb3f733-5b6b-4fd9-9e8c-7fea5d64341f
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one
SMILES (Canonical) COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
SMILES (Isomeric) COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
InChI InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
InChI Key QZAXKZRZMAXPSF-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H12O8
Molecular Weight 332.26 g/mol
Exact Mass 332.05321734 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 2.10

Synonyms

Top
CHEMBL478439
64190-88-1
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one
3',4',5,6,7-Pentahydroxy-3-methoxyflavone
DTXSID70214394
CHEBI:168270
BDBM50412299
LMPK12112984
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-

2D Structure

Top
2D Structure of Quercetagetin 3-methyl ether

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.31% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.21% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.19% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.65% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.28% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.12% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.83% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 85.05% 80.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.78% 99.17%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.52% 98.11%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.49% 94.42%
CHEMBL3194 P02766 Transthyretin 82.46% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.72% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.57% 95.50%

Cross-Links

Top
PubChem 5320475
NPASS NPC214138
ChEMBL CHEMBL478439
LOTUS LTS0212838
wikiData Q83090227