ISOQUERCETIN

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Synonyms
Status
Molecule Category Free-form
UNII 6HN2PC637T

Structure

InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Smiles O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O12
Molecular Weight 464.38
AlogP -0.54
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 210.51
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0.12-12.6
Enzyme Lyase
- - - 3.8-410 -
Enzyme Oxidoreductase
- - - - 4.4-25
Enzyme Phosphatase
- - - - 76.57-168.48
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 0-133
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - -
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 950 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 4.4-5
Chlamydia pneumoniae
- - - - 38
Electrophorus electricus
- - - - 0.12
Equus caballus
- - - - 2.54
Escherichia coli
- - - - 40
Homo sapiens
- 950 - 3.8-410 -2.5-54.55
Mus musculus
- - - - 16.7-168.48
Rattus norvegicus
- - - - 0-133
Sus scrofa
- - - - 12.6
Trichomonas vaginalis
- 300-900 - - -

Related Entries

Cross References

Resources Reference
ChEBI 68352
ChEMBL CHEMBL250450
DrugBank DB12665
FDA SRS 6HN2PC637T
Human Metabolome Database HMDB0037362
KEGG C05623
PDB HW2
PubChem 5280804
SureChEMBL SCHEMBL181306
ZINC ZINC000004096845
CONTENTS