ISOQUERCETIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6HN2PC637T

Structure
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Smile 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
Enzyme Lyase
- - - 410-6211 -
Enzyme Oxidoreductase
- 1600-26310 - - 4-5
Enzyme Phosphatase
- - - - 77-169
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
- - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 28430 - - -
Enzyme
- 1600-26310 - 410-6211 0-133
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 950 - 1000 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Renal Insufficiency, Chronic 2 D051436 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Anemia, Sickle Cell 2 D000755 ClinicalTrials
Carcinoma, Renal Cell 1 D002292 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 482-35-9
ChEBI 68352
ChEMBL CHEMBL250450
DrugBank DB12665
FDA SRS 6HN2PC637T
Human Metabolome Database HMDB0037362
KEGG C05623
PDB HW2
PubChem 5280804
SureChEMBL SCHEMBL181306
ZINC ZINC000004096845
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