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Identification
Name3,7,3',4'-TETRAHYDROXYFLAVONE
Accession NumberDB07795
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 286.2363
Monoisotopic: 286.047738052
Chemical FormulaC15H10O6
InChI KeyXHEFDIBZLJXQHF-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
SMILES
OC1=CC2=C(C=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassFlavonoids
SubclassFlavones
Direct parentFlavonols
Alternative parentsChromones; Catechols; Pyranones and Derivatives; Polyols; Enols; Polyamines
Substituentschromone; benzopyran; 1,2-diphenol; pyranone; phenol derivative; benzene; pyran; polyol; 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 + 0.9833
Blood Brain Barrier + 0.5116
Caco-2 permeable - 0.8367
P-glycoprotein substrate Substrate 0.551
P-glycoprotein inhibitor I Non-inhibitor 0.9018
P-glycoprotein inhibitor II Non-inhibitor 0.8259
Renal organic cation transporter Non-inhibitor 0.9242
CYP450 2C9 substrate Non-substrate 0.8088
CYP450 2D6 substrate Non-substrate 0.911
CYP450 3A4 substrate Non-substrate 0.663
CYP450 1A2 substrate Inhibitor 0.9249
CYP450 2C9 substrate Inhibitor 0.8949
CYP450 2D6 substrate Non-inhibitor 0.923
CYP450 2C19 substrate Non-inhibitor 0.6965
CYP450 3A4 substrate Non-inhibitor 0.7054
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5409
Ames test Non AMES toxic 0.5905
Carcinogenicity Non-carcinogens 0.939
Biodegradation Not ready biodegradable 0.8902
Rat acute toxicity 3.1831 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9774
hERG inhibition (predictor II) Non-inhibitor 0.8374
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.151ALOGPS
logP2.03ALOGPS
logP1.81ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.32ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.88 m3·mol-1ChemAxon
Polarizability27.64 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5281614
PubChem Substance99444266
ChemSpider4444933
ChEBI42567
ChEMBL
HETFSE
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cyclin homolog

Kind: protein

Organism: SaHV-2

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin homolog Q01043 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

2. Cyclin-dependent kinase 6

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 6 Q00534 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

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Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07