Di-Stearoyl-3-Sn-Phosphatidylethanolamine
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Identification
- Generic Name
- Di-Stearoyl-3-Sn-Phosphatidylethanolamine
- DrugBank Accession Number
- DB01966
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 748.0654
Monoisotopic: 747.577805117 - Chemical Formula
- C41H82NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProactivator polypeptide Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
- Not Available
- 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
- 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
- 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-distearoylphosphatidylethanolamine (CHEBI:47767)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0060501
- PubChem Compound
- 17754131
- PubChem Substance
- 46507524
- ChEBI
- 47767
- ZINC
- ZINC000032837869
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 5.43e-05 mg/mL ALOGPS logP 8.91 ALOGPS logP 12.23 Chemaxon logS -7.1 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 134.38 Å2 Chemaxon Rotatable Bond Count 43 Chemaxon Refractivity 209.41 m3·mol-1 Chemaxon Polarizability 94.7 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 - 0.5521 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 inhibitor Non-inhibitor 0.863 CYP450 2D6 inhibitor Non-inhibitor 0.8755 CYP450 2C19 inhibitor Non-inhibitor 0.7591 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 365.1235943 predictedDarkChem Lite v0.1.0 [M-H]- 269.29337 predictedDeepCCS 1.0 (2019) [M+H]+ 364.6970943 predictedDarkChem Lite v0.1.0 [M+H]+ 271.65134 predictedDeepCCS 1.0 (2019) [M+Na]+ 364.7173943 predictedDarkChem Lite v0.1.0 [M+Na]+ 277.94275 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProactivator polypeptide
- Kind
- Protein
- Organism
- Humans
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52