Di-Stearoyl-3-Sn-Phosphatidylethanolamine

Identification

Name
Di-Stearoyl-3-Sn-Phosphatidylethanolamine
Accession Number
DB01966  (EXPT02546)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 748.0654
Monoisotopic: 747.577805117
Chemical Formula
C41H82NO8P
InChI Key
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[[email protected]@H](CO[[email protected]](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProactivator polypeptideNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB60501
PubChem Compound
17754131
PubChem Substance
46507524
ChEBI
47767
HET
PEH

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.43e-05 mg/mLALOGPS
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 Area134.38 Å2ChemAxon
Rotatable Bond Count43ChemAxon
Refractivity209.41 m3·mol-1ChemAxon
Polarizability94.7 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5521
Blood Brain Barrier+0.7335
Caco-2 permeable-0.6391
P-glycoprotein substrateSubstrate0.5946
P-glycoprotein inhibitor INon-inhibitor0.7401
P-glycoprotein inhibitor IINon-inhibitor0.8654
Renal organic cation transporterNon-inhibitor0.9128
CYP450 2C9 substrateNon-substrate0.9082
CYP450 2D6 substrateNon-substrate0.792
CYP450 3A4 substrateNon-substrate0.6088
CYP450 1A2 substrateNon-inhibitor0.7956
CYP450 2C9 inhibitorNon-inhibitor0.863
CYP450 2D6 inhibitorNon-inhibitor0.8755
CYP450 2C19 inhibitorNon-inhibitor0.7591
CYP450 3A4 inhibitorNon-inhibitor0.6792
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.947
Ames testNon AMES toxic0.7619
CarcinogenicityNon-carcinogens0.6597
BiodegradationNot ready biodegradable0.6926
Rat acute toxicity2.0899 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8748
hERG inhibition (predictor II)Non-inhibitor0.6491
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphoethanolamines
Direct Parent
Phosphatidylethanolamines
Alternative Parents
Phosphoethanolamines / Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Carboxylic acid esters / Amino acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Diacylglycero-3-phosphoethanolamine / 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
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
1,2-distearoylphosphatidylethanolamine (CHEBI:47767)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Lipid binding
Specific Function
Saposin-A and saposin-C stimulate the hydrolysis of glucosylceramide by beta-glucosylceramidase (EC 3.2.1.45) and galactosylceramide by beta-galactosylceramidase (EC 3.2.1.46). Saposin-C apparently...
Gene Name
PSAP
Uniprot ID
P07602
Uniprot Name
Prosaposin
Molecular Weight
58112.135 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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:07