Phosphatidylethanolamine
Identification
- Name
- Phosphatidylethanolamine
- Accession Number
- DB04327
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Phosphatidylethanolamine (DB04327)
- Weight
- Average: 749.0734
Monoisotopic: 748.585630149 - Chemical Formula
- C41H83NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UBacteriorhodopsin Not Available Nostoc sp. (strain PCC 7120 / UTEX 2576) UEndothelial protein C receptor Not Available Humans UPhosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN substrateHumans - 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
- Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Carboxylic acid esters / Amino acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds show 1 more
- Substituents
- Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid or derivatives / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diacylglycero-3-phosphoethanolamine / Dialkyl phosphate / Dicarboxylic acid or derivatives show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 1,2-distearoylphosphatidylethanolaminium (CHEBI:44887)
Chemical Identifiers
- UNII
- 7CMB6B4449
- CAS number
- Not Available
- InChI Key
- LVNGJLRDBYCPGB-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
References
- General References
- Not Available
- External Links
Clinical Trials
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
Property Value Source Water Solubility 4.03e-05 mg/mL ALOGPS logP 6.93 ALOGPS logP 12.23 ChemAxon logS -7.3 ALOGPS pKa (Strongest Acidic) 1.87 ChemAxon pKa (Strongest Basic) 10 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 136 Å2 ChemAxon Rotatable Bond Count 43 ChemAxon Refractivity 220.7 m3·mol-1 ChemAxon Polarizability 95.03 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9397 Blood Brain Barrier + 0.7387 Caco-2 permeable - 0.6216 P-glycoprotein substrate Substrate 0.5934 P-glycoprotein inhibitor I Non-inhibitor 0.7846 P-glycoprotein inhibitor II Non-inhibitor 0.774 Renal organic cation transporter Non-inhibitor 0.9162 CYP450 2C9 substrate Non-substrate 0.8792 CYP450 2D6 substrate Non-substrate 0.7957 CYP450 3A4 substrate Non-substrate 0.59 CYP450 1A2 substrate Non-inhibitor 0.8213 CYP450 2C9 inhibitor Non-inhibitor 0.8515 CYP450 2D6 inhibitor Non-inhibitor 0.8828 CYP450 2C19 inhibitor Non-inhibitor 0.7636 CYP450 3A4 inhibitor Non-inhibitor 0.7498 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9311 Ames test Non AMES toxic 0.7582 Carcinogenicity Non-carcinogens 0.6876 Biodegradation Ready biodegradable 0.6811 Rat acute toxicity 2.1408 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7722 hERG inhibition (predictor II) Non-inhibitor 0.6074
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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
- Humans
- 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
- 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]
- 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]
Details3. Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN
- Kind
- Protein
- Organism
- Humans
- 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 phosphat...
- 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
- 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 June 12, 2020 10:52