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Identification
Name2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
Accession NumberDB08468
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 302.1926
Monoisotopic: 302.006267168
Chemical FormulaC14H6O8
InChI KeyAFSDNFLWKVMVRB-UHFFFAOYSA-N
InChI
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
IUPAC Name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
SMILES
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassTannins
SubclassHydrolyzable Tannins
Direct parentHydrolyzable Tannins
Alternative parentsIsocoumarins and Derivatives; Coumarins and Derivatives; Benzopyrans; Catechols; Pyranones and Derivatives; Dicarboxylic Acids and Derivatives; Polyols; Polyamines; Enols
Substituentsisocoumarin; coumarin; benzopyran; 1,2-diphenol; phenol derivative; pyranone; dicarboxylic acid derivative; benzene; pyran; polyol; enol; polyamine
Classification descriptionThis compound belongs to the hydrolyzable tannins. These are tannins whose structure is characterized by either ofthe following models
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 + 0.7199
Blood Brain Barrier + 0.5641
Caco-2 permeable - 0.8307
P-glycoprotein substrate Substrate 0.5382
P-glycoprotein inhibitor I Non-inhibitor 0.9377
P-glycoprotein inhibitor II Non-inhibitor 0.9639
Renal organic cation transporter Non-inhibitor 0.9307
CYP450 2C9 substrate Non-substrate 0.8339
CYP450 2D6 substrate Non-substrate 0.9096
CYP450 3A4 substrate Non-substrate 0.7205
CYP450 1A2 substrate Non-inhibitor 0.5914
CYP450 2C9 substrate Non-inhibitor 0.5591
CYP450 2D6 substrate Non-inhibitor 0.9575
CYP450 2C19 substrate Non-inhibitor 0.8017
CYP450 3A4 substrate Non-inhibitor 0.9078
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9568
Ames test Non AMES toxic 0.9127
Carcinogenicity Non-carcinogens 0.9582
Biodegradation Not ready biodegradable 0.8051
Rat acute toxicity 2.6213 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9721
hERG inhibition (predictor II) Non-inhibitor 0.9152
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.823ALOGPS
logP1.59ALOGPS
logP2.32ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)5.54ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.61 m3·mol-1ChemAxon
Polarizability26.34 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraMS/MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5281855
PubChem Substance99444939
ChemSpider4445149
HETREF
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Casein kinase II subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Casein kinase II subunit alpha P68400 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 15:32 / Updated on September 16, 2013 18:09