1,2-diacyl-sn-glycero-3-phosphoinositol

Identification

Name
1,2-diacyl-sn-glycero-3-phosphoinositol
Accession Number
DB02144  (EXPT02597)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 836.0613
Monoisotopic: 835.533654158
Chemical Formula
C43H80O13P
InChI Key
PDLAMJKMOKWLAJ-OJERQSHOSA-M
InChI
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1
IUPAC Name
(2R)-1-(hexadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl (9E)-octadec-9-enoate
SMILES
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphatidylinositol transfer protein alpha isoformNot 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
PubChem Compound
49867502
PubChem Substance
46506660
ChemSpider
26328588
HET
PIE
PDB Entries
1kb9 / 1uw5 / 2xsr / 2xsu / 2xsv

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 Solubility0.000801 mg/mLALOGPS
logP7.33ALOGPS
logP9.52ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area212.34 Å2ChemAxon
Rotatable Bond Count39ChemAxon
Refractivity219.76 m3·mol-1ChemAxon
Polarizability98.14 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9161
Blood Brain Barrier+0.6719
Caco-2 permeable-0.6077
P-glycoprotein substrateSubstrate0.6046
P-glycoprotein inhibitor INon-inhibitor0.8208
P-glycoprotein inhibitor IINon-inhibitor0.9231
Renal organic cation transporterNon-inhibitor0.9145
CYP450 2C9 substrateNon-substrate0.8606
CYP450 2D6 substrateNon-substrate0.8306
CYP450 3A4 substrateSubstrate0.5408
CYP450 1A2 substrateNon-inhibitor0.8169
CYP450 2C9 inhibitorNon-inhibitor0.8483
CYP450 2D6 inhibitorNon-inhibitor0.8693
CYP450 2C19 inhibitorNon-inhibitor0.7801
CYP450 3A4 inhibitorNon-inhibitor0.8754
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9732
Ames testNon AMES toxic0.8286
CarcinogenicityNon-carcinogens0.8292
BiodegradationNot ready biodegradable0.5179
Rat acute toxicity2.4035 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7752
hERG inhibition (predictor II)Non-inhibitor0.6942
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphatidylinositol transporter activity
Specific Function
Catalyzes the transfer of PtdIns and phosphatidylcholine between membranes.
Gene Name
PITPNA
Uniprot ID
Q00169
Uniprot Name
Phosphatidylinositol transfer protein alpha isoform
Molecular Weight
31806.195 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:12