3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol

Identification

Name
3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol
Accession Number
DB01728  (EXPT02544)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
4FWH120Z1Z
CAS number
Not Available
Weight
Average: 691.972
Monoisotopic: 691.515205345
Chemical Formula
C37H74NO8P
InChI Key
SLKDGVPOSSLUAI-PGUFJCEWSA-N
InChI
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
IUPAC Name
(2-aminoethoxy)[(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
SMILES
[H][[email protected]@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URhodopsinNot 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
HMDB08923
PubChem Compound
445468
PubChem Substance
46505763
ChemSpider
393103
ChEBI
73005
HET
PEF
PDB Entries
1eys / 1gzm / 1kb9 / 1yp0 / 1zdt / 2qgu / 2x72 / 3c9l / 3wmm / 4rhp
show 5 more

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 Solubility9.45e-05 mg/mLALOGPS
logP8.08ALOGPS
logP10.45ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 Å2ChemAxon
Rotatable Bond Count39ChemAxon
Refractivity191 m3·mol-1ChemAxon
Polarizability85.57 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/MSsplash10-0006-9120202000-7538f008c84d0193dd5a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9120001000-cc03a8d799a9ebcfd1d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9131031000-79e4f27fd63999c5213a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-1190305000-d1a83e8f1a815d5e9128
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a73-5490101000-46aa6b1c8c5f32b0206e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9210000000-625fce2ea2d6d37f5f0d
LC-MS/MS Spectrum - LC-ESI-Ion Trap , NegativeLC-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-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:73127) / Diacylglycerophosphoethanolamines (LMGP02010037)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Photoreceptor activity
Specific Function
Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
Gene Name
RHO
Uniprot ID
P08100
Uniprot Name
Rhodopsin
Molecular Weight
38892.335 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:04