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Identification
NameMyricetin
Accession NumberDB02375  (EXPT02265)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-oneNot AvailableNot Available
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-oneNot AvailableNot Available
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-oneNot AvailableNot Available
3,5,7,3',4',5'-HexahydroxyflavoneNot AvailableNot Available
CannabiscetinNot AvailableNot Available
MYCNot AvailableNot Available
MyricetolNot AvailableNot Available
MyricitinNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number529-44-2
WeightAverage: 318.2351
Monoisotopic: 318.037567296
Chemical FormulaC15H10O8
InChI KeyIKMDFBPHZNJCSN-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
IUPAC Name
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
SMILES
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassFlavonoids
SubclassFlavones
Direct parentFlavonols
Alternative parentsChromones; Pyrogallols and Derivatives; Catechols; Pyranones and Derivatives; Polyols; Enols; Polyamines
Substituentschromone; benzopyran; pyrogallol derivative; benzenetriol; 1,2-diphenol; pyranone; phenol derivative; pyran; benzene; 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 + 0.965
Blood Brain Barrier - 0.5711
Caco-2 permeable - 0.8957
P-glycoprotein substrate Substrate 0.5629
P-glycoprotein inhibitor I Non-inhibitor 0.9297
P-glycoprotein inhibitor II Non-inhibitor 0.8382
Renal organic cation transporter Non-inhibitor 0.931
CYP450 2C9 substrate Non-substrate 0.7898
CYP450 2D6 substrate Non-substrate 0.9116
CYP450 3A4 substrate Non-substrate 0.653
CYP450 1A2 substrate Inhibitor 0.9106
CYP450 2C9 substrate Non-inhibitor 0.5823
CYP450 2D6 substrate Non-inhibitor 0.9287
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Inhibitor 0.6951
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5822
Ames test Non AMES toxic 0.722
Carcinogenicity Non-carcinogens 0.945
Biodegradation Not ready biodegradable 0.8672
Rat acute toxicity 3.0200 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9781
hERG inhibition (predictor II) Non-inhibitor 0.8161
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point357 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility3.01e-01 g/lALOGPS
logP1.66ALOGPS
logP1.85ChemAxon
logS-3ALOGPS
pKa (strongest acidic)6.43ChemAxon
pKa (strongest basic)-4.1ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count8ChemAxon
hydrogen donor count6ChemAxon
polar surface area147.68ChemAxon
rotatable bond count1ChemAxon
refractivity78.84ChemAxon
polarizability29.47ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC10107
PubChem Compound5281672
PubChem Substance46508126
ChemSpider4444991
BindingDB15236
ChEBI18152
ChEMBL
HETMYC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

Transporters

1. Multidrug resistance-associated protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Multidrug resistance-associated protein 1 P33527 Details

References:

  1. Leslie EM, Mao Q, Oleschuk CJ, Deeley RG, Cole SP: Modulation of multidrug resistance protein 1 (MRP1/ABCC1) transport and atpase activities by interaction with dietary flavonoids. Mol Pharmacol. 2001 May;59(5):1171-80. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18