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Identification
Name3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
Accession NumberDB07715
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 KeyRHMXXJGYXNZAPX-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
IUPAC Name
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
SMILES
CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3O)C(=O)C2=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassAnthracenes
Direct parentHydroxyanthraquinones
Alternative parentsMeta Cresols; Resorcinols; Toluenes; Ketones; Polyols; Polyamines; Enols
Substituentsm-cresol; resorcinol; toluene; phenol derivative; benzene; ketone; polyol; polyamine; enol; carbonyl group
Classification descriptionThis compound belongs to the hydroxyanthraquinones. These are compounds containing an hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and and hydroxyl group.
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 + 0.9878
Blood Brain Barrier + 0.5663
Caco-2 permeable + 0.7801
P-glycoprotein substrate Substrate 0.5422
P-glycoprotein inhibitor I Non-inhibitor 0.9619
P-glycoprotein inhibitor II Non-inhibitor 0.9432
Renal organic cation transporter Non-inhibitor 0.9058
CYP450 2C9 substrate Non-substrate 0.7113
CYP450 2D6 substrate Non-substrate 0.8963
CYP450 3A4 substrate Non-substrate 0.66
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Inhibitor 0.8825
CYP450 2D6 substrate Non-inhibitor 0.6118
CYP450 2C19 substrate Non-inhibitor 0.5367
CYP450 3A4 substrate Non-inhibitor 0.5424
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6156
Ames test AMES toxic 0.9108
Carcinogenicity Non-carcinogens 0.8902
Biodegradation Not ready biodegradable 0.7857
Rat acute toxicity 2.5826 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9449
hERG inhibition (predictor II) Non-inhibitor 0.8974
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.22e-01 g/lALOGPS
logP2.66ALOGPS
logP3.82ChemAxon
logS-3.1ALOGPS
pKa (strongest acidic)7.39ChemAxon
pKa (strongest basic)-4.2ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area94.83ChemAxon
rotatable bond count0ChemAxon
refractivity72.13ChemAxon
polarizability26.57ChemAxon
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 Compound3220
PubChem Substance99444186
ChemSpider3107
ChEBI42223
ChEMBL
HETEMO
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

2. Putative ketoacyl reductase

Kind: protein

Organism: Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative ketoacyl reductase P16544 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

3. 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

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Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07