NAV

1,2-Dipalmitoyl-Phosphatidyl-Glycerole

Identification

Generic Name
1,2-Dipalmitoyl-Phosphatidyl-Glycerole
DrugBank Accession Number
DB02043
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 722.982
Monoisotopic: 722.509785613
Chemical Formula
C38H75O10P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UV-type sodium ATPase subunit KNot AvailableEnterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258)
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

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 phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphoglycerols
Direct Parent
Phosphatidylglycerols
Alternative Parents
Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / 1,2-diols / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-diacylglycerophosphoglycerol / 1,2-diol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl phosphate / Dicarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
phosphatidylglycerol (CHEBI:60724)
Affected organisms
Not Available

Chemical Identifiers

UNII
VA9U6BR3SB
CAS number
Not Available
InChI Key
BIABMEZBCHDPBV-UHFFFAOYSA-N
InChI
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)
IUPAC Name
[2,3-bis(hexadecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC

References

General References
Not Available
Human Metabolome Database
HMDB0251613
PubChem Compound
65144
PubChem Substance
46508792
ChemSpider
58653
ChEBI
60724
ChEMBL
CHEMBL2286758
PDBe Ligand
LHG

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000141 mg/mLALOGPS
logP7.8ALOGPS
logP10.94Chemaxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.89Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area148.82 Å2Chemaxon
Rotatable Bond Count40Chemaxon
Refractivity195.31 m3·mol-1Chemaxon
Polarizability87.39 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6002
Blood Brain Barrier+0.8567
Caco-2 permeable-0.6345
P-glycoprotein substrateSubstrate0.5199
P-glycoprotein inhibitor INon-inhibitor0.7791
P-glycoprotein inhibitor IINon-inhibitor0.9176
Renal organic cation transporterNon-inhibitor0.953
CYP450 2C9 substrateNon-substrate0.902
CYP450 2D6 substrateNon-substrate0.8289
CYP450 3A4 substrateNon-substrate0.599
CYP450 1A2 substrateNon-inhibitor0.8311
CYP450 2C9 inhibitorNon-inhibitor0.8594
CYP450 2D6 inhibitorNon-inhibitor0.9051
CYP450 2C19 inhibitorNon-inhibitor0.8286
CYP450 3A4 inhibitorNon-inhibitor0.7704
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9785
Ames testNon AMES toxic0.8778
CarcinogenicityNon-carcinogens0.6341
BiodegradationReady biodegradable0.5955
Rat acute toxicity1.7842 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9005
hERG inhibition (predictor II)Non-inhibitor0.6471
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/MSsplash10-0udi-2131090400-ef634a0432eb0b3ea989
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000000900-5152579ecf1d4c37e996
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-5190642700-4160aaa2f53c59bbd150
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-1100092000-04638426cfeecd09f470
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-6390210000-ca6532cc69f8ebcb7989
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006w-2419400000-94218068d0cf3781f162
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-271.0563
predicted
DeepCCS 1.0 (2019)
[M+H]+273.41434
predicted
DeepCCS 1.0 (2019)
[M+Na]+280.4144
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. V-type sodium ATPase subunit K
Kind
Protein
Organism
Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258)
Pharmacological action
Unknown
General Function
Hydrogen ion transmembrane transporter activity
Specific Function
Involved in ATP-driven sodium extrusion.
Gene Name
ntpK
Uniprot ID
P43457
Uniprot Name
V-type sodium ATPase subunit K
Molecular Weight
16036.885 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 September 12, 2023 18:32