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Palmitoyl-Linoleoyl Phosphatidylcholine

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Overview

Structure
DrugBank ID
DB02306
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Palmitoyl-Linoleoyl Phosphatidylcholine
DrugBank Accession Number
DB02306
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 758.0603
Monoisotopic: 757.562155053
Chemical Formula
C42H80NO8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphatidylcholine transfer proteinNot AvailableHumans
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphocholines
Direct Parent
Phosphatidylcholines
Alternative Parents
Phosphocholines / Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Carboxylic acid esters / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives
show 2 more
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diacylglycero-3-phosphocholine / Dialkyl phosphate / Dicarboxylic acid or derivatives / Fatty acid ester
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
phosphatidylcholine 34:2 (CHEBI:73002) / Diacylglycerophosphocholines (LMGP01010594)
Affected organisms
Not Available

Chemical Identifiers

UNII
6UCA7I41S8
CAS number
Not Available
InChI Key
JLPULHDHAOZNQI-ZTIMHPMXSA-N
InChI
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
IUPAC Name
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

References

General References
Not Available
Human Metabolome Database
HMDB0007973
PubChem Compound
5287971
PubChem Substance
46507296
ChemSpider
4450224
ChEBI
73002
PDBe Ligand
CPL
PDB Entries
1ln3 / 2w6d / 5eik / 6ezn / 6p25 / 6p2r / 6pw4 / 6rfq / 6rfr / 6wej …
show 22 more

Clinical Trials

Clinical Trials
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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 Solubility2.53e-05 mg/mLALOGPS
logP5.48ALOGPS
logP8.28Chemaxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86Chemaxon
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area111.19 Å2Chemaxon
Rotatable Bond Count40Chemaxon
Refractivity227.3 m3·mol-1Chemaxon
Polarizability92.66 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.97
Blood Brain Barrier+0.874
Caco-2 permeable-0.5297
P-glycoprotein substrateSubstrate0.5826
P-glycoprotein inhibitor INon-inhibitor0.6467
P-glycoprotein inhibitor IINon-inhibitor0.795
Renal organic cation transporterNon-inhibitor0.844
CYP450 2C9 substrateNon-substrate0.881
CYP450 2D6 substrateNon-substrate0.8149
CYP450 3A4 substrateSubstrate0.5665
CYP450 1A2 substrateNon-inhibitor0.859
CYP450 2C9 inhibitorNon-inhibitor0.8809
CYP450 2D6 inhibitorNon-inhibitor0.8972
CYP450 2C19 inhibitorNon-inhibitor0.8148
CYP450 3A4 inhibitorNon-inhibitor0.7487
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9548
Ames testNon AMES toxic0.6786
CarcinogenicityCarcinogens 0.6137
BiodegradationReady biodegradable0.9351
Rat acute toxicity2.8765 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5766
hERG inhibition (predictor II)Non-inhibitor0.7096
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-365.9527201
predicted
DarkChem Lite v0.1.0
[M-H]-369.7766809
predicted
DarkChem Lite v0.1.0
[M-H]-281.2401
predicted
DeepCCS 1.0 (2019)
[M+H]+370.3969201
predicted
DarkChem Lite v0.1.0
[M+H]+369.2866809
predicted
DarkChem Lite v0.1.0
[M+H]+283.58942
predicted
DeepCCS 1.0 (2019)
[M+Na]+365.8270201
predicted
DarkChem Lite v0.1.0
[M+Na]+369.4076809
predicted
DarkChem Lite v0.1.0
[M+Na]+289.8939
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphatidylcholine transfer protein
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Catalyzes the transfer of phosphatidylcholine between membranes. Binds a single lipid molecule
Specific Function
phosphatidylcholine binding
Gene Name
PCTP
Uniprot ID
Q9UKL6
Uniprot Name
Phosphatidylcholine transfer protein
Molecular Weight
24843.145 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14