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Identification
NameDi-Stearoyl-3-Sn-Phosphatidylethanolamine
Accession NumberDB01966  (EXPT02546)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 748.0654
Monoisotopic: 747.577805117
Chemical FormulaC41H82NO8P
InChI KeyInChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-N
InChI
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
IUPAC Name
(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassGlycerophospholipids
SubclassGlycerophosphoethanolamines
Direct parentPhosphatidylethanolamines
Alternative parentsPhosphoethanolamines; Fatty Acid Esters; Organic Phosphoric Acids; Dicarboxylic Acids and Derivatives; Carboxylic Acid Esters; Ethers; Polyamines; Enolates; Monoalkylamines
Substituentsphosphoethanolamine; fatty acid ester; dicarboxylic acid derivative; phosphoric acid ester; organic phosphate; carboxylic acid ester; carboxylic acid derivative; polyamine; enolate; ether; primary amine; primary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
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 - 0.5521
Blood Brain Barrier + 0.7335
Caco-2 permeable - 0.6391
P-glycoprotein substrate Substrate 0.5946
P-glycoprotein inhibitor I Non-inhibitor 0.7401
P-glycoprotein inhibitor II Non-inhibitor 0.8654
Renal organic cation transporter Non-inhibitor 0.9128
CYP450 2C9 substrate Non-substrate 0.9082
CYP450 2D6 substrate Non-substrate 0.792
CYP450 3A4 substrate Non-substrate 0.6088
CYP450 1A2 substrate Non-inhibitor 0.7956
CYP450 2C9 substrate Non-inhibitor 0.863
CYP450 2D6 substrate Non-inhibitor 0.8755
CYP450 2C19 substrate Non-inhibitor 0.7591
CYP450 3A4 substrate Non-inhibitor 0.6792
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.947
Ames test Non AMES toxic 0.7619
Carcinogenicity Non-carcinogens 0.6597
Biodegradation Not ready biodegradable 0.6926
Rat acute toxicity 2.0899 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8748
hERG inhibition (predictor II) Non-inhibitor 0.6491
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.43e-05 g/lALOGPS
logP8.91ALOGPS
logP12.23ChemAxon
logS-7.1ALOGPS
pKa (strongest acidic)1.87ChemAxon
pKa (strongest basic)10ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area134.38ChemAxon
rotatable bond count43ChemAxon
refractivity209.41ChemAxon
polarizability94.7ChemAxon
number of rings0ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound17754131
PubChem Substance46507524
ChemSpider92622
HETPEH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Proactivator polypeptide

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Proactivator polypeptide P07602 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

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