FORMONONETIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 295DQC67BJ
EPA CompTox DTXSID4022311

Structure

InChI Key HKQYGTCOTHHOMP-UHFFFAOYSA-N
Smiles COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChI
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O4
Molecular Weight 268.27
AlogP 3.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 59.67
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 10.8
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - -
Enzyme Hydrolase
- - - - 0.57-1.62
Enzyme Oxidoreductase
- - - - 4.3-17.6
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 9.9-33
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC05 family of sodium-dependent glucose transporters
- - - - 75.4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 114.71-169.75
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 10
Bos taurus
- - - - 17.6
Clostridium perfringens
- 340 - - -
Cricetulus griseus
- - - - 114.71-169.75
Electrophorus electricus
- - - - 1.62
Equus caballus
- - - - 0.57
Homo sapiens
- - - - -1.3-75.4
Mus musculus
- - - - 0-27.4
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 0

Related Entries

Cross References

Resources Reference
ChEBI 18088
ChEMBL CHEMBL242341
DrugBank DB15335
FDA SRS 295DQC67BJ
Human Metabolome Database HMDB0005808
KEGG C00858
PubChem 5280378
SureChEMBL SCHEMBL62915
ZINC ZINC000018847036
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