DAIDZEIN

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Synonyms
Status
Molecule Category Free-form
UNII 6287WC5J2L
EPA CompTox DTXSID9022310

Structure

InChI Key ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Smiles O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChI
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O4
Molecular Weight 254.24
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 70.67
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -3.93-23.3
Enzyme Lyase
- - - 4.2-718.7 -
Enzyme Oxidoreductase
- - - - 0-58.9
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 5-14
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
- 450 - - 17.2
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
- 303 - 300 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 0.7-139.35
Unclassified protein
- - - - 5.8-43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 0
Cricetulus griseus
- - - - 9.5-139.35
Electrophorus electricus
- - - -
Equus caballus
- - - - 0.02
Escherichia coli
- - - - 0
Homo sapiens
- - - 4.2-718.7 0.7-72.78
Mus musculus
- - - - 35
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 32

Related Entries

Cross References

Resources Reference
ChEBI 28197
ChEMBL CHEMBL8145
DrugBank DB13182
FDA SRS 6287WC5J2L
Human Metabolome Database HMDB0003312
Guide to Pharmacology 2828
KEGG C10208
PubChem 5281708
SureChEMBL SCHEMBL19814
ZINC ZINC000018847034
CONTENTS