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Identification
Name5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Accession NumberDB07352
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 270.2369
Monoisotopic: 270.05282343
Chemical FormulaC15H10O5
InChI KeyKZNIFHPLKGYRTM-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
SMILES
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassFlavonoids
SubclassFlavones
Direct parentFlavonols
Alternative parentsChromones; Phenols and Derivatives; Pyranones and Derivatives; Enols; Polyamines
Substituentschromone; benzopyran; pyranone; phenol derivative; benzene; pyran; enol; polyamine
Classification descriptionThis compound belongs to the flavonols. These are compounds that has the 3-hydroxyflavone backbone.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9887
Blood Brain Barrier + 0.6364
Caco-2 permeable + 0.8541
P-glycoprotein substrate Non-substrate 0.5073
P-glycoprotein inhibitor I Non-inhibitor 0.9543
P-glycoprotein inhibitor II Non-inhibitor 0.7525
Renal organic cation transporter Non-inhibitor 0.9037
CYP450 2C9 substrate Non-substrate 0.7813
CYP450 2D6 substrate Non-substrate 0.9126
CYP450 3A4 substrate Non-substrate 0.6907
CYP450 1A2 substrate Inhibitor 0.9222
CYP450 2C9 substrate Inhibitor 0.7746
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Inhibitor 0.7043
CYP450 3A4 substrate Inhibitor 0.958
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7316
Ames test Non AMES toxic 0.8906
Carcinogenicity Non-carcinogens 0.9181
Biodegradation Not ready biodegradable 0.8384
Rat acute toxicity 2.6983 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9559
hERG inhibition (predictor II) Non-inhibitor 0.9098
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.118ALOGPS
logP3.07ALOGPS
logP2.71ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.63ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.91 m3·mol-1ChemAxon
Polarizability26.78 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5280443
PubChem Substance99443823
ChemSpider4444100
IUPHAR4136
Guide to Pharmacology4136
HETAGI
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ

Kind: protein

Organism: Helicobacter pylori

Pharmacological action: unknown

Components

Name UniProt ID Details
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ Q5G940 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06