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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILES
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Ellagic_acid
  • 7,8-dihydroxycoumarin
  • Isocoumarin
  • Coumarin
  • 2-benzopyran
  • 1-benzopyran
  • Benzopyran
  • 1,2-diphenol
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Polyol
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.7199
Blood Brain Barrier+0.5641
Caco-2 permeable-0.8307
P-glycoprotein substrateSubstrate0.5382
P-glycoprotein inhibitor INon-inhibitor0.9377
P-glycoprotein inhibitor IINon-inhibitor0.9639
Renal organic cation transporterNon-inhibitor0.9307
CYP450 2C9 substrateNon-substrate0.8339
CYP450 2D6 substrateNon-substrate0.9096
CYP450 3A4 substrateNon-substrate0.7205
CYP450 1A2 substrateNon-inhibitor0.5914
CYP450 2C9 substrateNon-inhibitor0.5591
CYP450 2D6 substrateNon-inhibitor0.9575
CYP450 2C19 substrateNon-inhibitor0.8017
CYP450 3A4 substrateNon-inhibitor0.9078
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9568
Ames testNon AMES toxic0.9127
CarcinogenicityNon-carcinogens0.9582
BiodegradationNot ready biodegradable0.8051
Rat acute toxicity2.6213 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9721
hERG inhibition (predictor II)Non-inhibitor0.9152
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.823 mg/mLALOGPS
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS/MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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

Comments
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Drug created on September 15, 2010 15:32 / Updated on September 16, 2013 18:09