Identification
NamePhosphatidylethanolamine
Accession NumberDB04327  (EXPT02690)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 749.0734
Monoisotopic: 748.585630149
Chemical FormulaC41H83NO8P
InChI KeyLVNGJLRDBYCPGB-KDXMTYKHSA-O
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)/p+1/t39-/m0/s1
IUPAC Name
(2-azaniumylethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Endothelial protein C receptorProteinunknownNot AvailableHumanQ9UNN8 details
BacteriorhodopsinProteinunknownNot AvailableNostoc sp. (strain PCC 7120 / UTEX 2576)Q8YSC4 details
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTENProteinunknown
substrate
HumanP60484 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.03e-05 mg/mLALOGPS
logP6.93ALOGPS
logP12.23ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area136 Å2ChemAxon
Rotatable Bond Count43ChemAxon
Refractivity220.7 m3·mol-1ChemAxon
Polarizability95.03 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9397
Blood Brain Barrier+0.7387
Caco-2 permeable-0.6216
P-glycoprotein substrateSubstrate0.5934
P-glycoprotein inhibitor INon-inhibitor0.7846
P-glycoprotein inhibitor IINon-inhibitor0.774
Renal organic cation transporterNon-inhibitor0.9162
CYP450 2C9 substrateNon-substrate0.8792
CYP450 2D6 substrateNon-substrate0.7957
CYP450 3A4 substrateNon-substrate0.59
CYP450 1A2 substrateNon-inhibitor0.8213
CYP450 2C9 inhibitorNon-inhibitor0.8515
CYP450 2D6 inhibitorNon-inhibitor0.8828
CYP450 2C19 inhibitorNon-inhibitor0.7636
CYP450 3A4 inhibitorNon-inhibitor0.7498
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9311
Ames testNon AMES toxic0.7582
CarcinogenicityNon-carcinogens0.6876
BiodegradationReady biodegradable0.6811
Rat acute toxicity2.1408 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7722
hERG inhibition (predictor II)Non-inhibitor0.6074
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassGlycerophospholipids
Direct ParentPhosphatidylethanolamines
Alternative ParentsFatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Carboxylic acid esters / Amino acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsDiacylglycero-3-phosphoethanolamine / Fatty acid ester / Dialkyl phosphate / Dicarboxylic acid or derivatives / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Fatty acyl / Amino acid or derivatives / Carboxylic acid ester
Molecular FrameworkAliphatic acyclic compounds
External Descriptors1,2-distearoylphosphatidylethanolaminium (CHEBI:44887 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor activity
Specific Function:
Binds activated protein C. Enhances protein C activation by the thrombin-thrombomodulin complex; plays a role in the protein C pathway controlling blood coagulation.
Gene Name:
PROCR
Uniprot ID:
Q9UNN8
Uniprot Name:
Endothelial protein C receptor
Molecular Weight:
26671.245 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Nostoc sp. (strain PCC 7120 / UTEX 2576)
Pharmacological action
unknown
General Function:
Ion channel activity
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q8YSC4
Uniprot Name:
Bacteriorhodopsin
Molecular Weight:
30190.99 Da
Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
substrate
General Function:
Protein tyrosine/serine/threonine phosphatase activity
Specific Function:
Tumor suppressor. Acts as a dual-specificity protein phosphatase, dephosphorylating tyrosine-, serine- and threonine-phosphorylated proteins. Also acts as a lipid phosphatase, removing the phosphate in the D3 position of the inositol ring from phosphatidylinositol 3,4,5-trisphosphate, phosphatidylinositol 3,4-diphosphate, phosphatidylinositol 3-phosphate and inositol 1,3,4,5-tetrakisphosphate w...
Gene Name:
PTEN
Uniprot ID:
P60484
Uniprot Name:
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN
Molecular Weight:
47165.92 Da
References
  1. Meuillet EJ, Mahadevan D, Berggren M, Coon A, Powis G: Thioredoxin-1 binds to the C2 domain of PTEN inhibiting PTEN's lipid phosphatase activity and membrane binding: a mechanism for the functional loss of PTEN's tumor suppressor activity. Arch Biochem Biophys. 2004 Sep 15;429(2):123-33. [PubMed:15313215 ]
Drug created on June 13, 2005 07:24 / Updated on July 07, 2017 16:20