1,2-diacyl-sn-glycero-3-phosphoinositol
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Identification
- Generic Name
- 1,2-diacyl-sn-glycero-3-phosphoinositol
- DrugBank Accession Number
- DB02144
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 836.0613
Monoisotopic: 835.533654158 - Chemical Formula
- C43H80O13P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphatidylinositol transfer protein alpha isoform 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
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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 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphoinositols
- Direct Parent
- 1-phosphatidyl-1D-myo-inositols
- Alternative Parents
- Inositol phosphates / Fatty acid esters / Dialkyl phosphates / Cyclohexanols / Dicarboxylic acids and derivatives / Carboxylic acid esters / Polyols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds show 1 more
- Substituents
- 1-phosphatidyl-1d-myo-inositol / Alcohol / Aliphatic homomonocyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol show 14 more
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1kb9 / 1uw5 / 2xsr / 2xsu / 2xsv / 6gyo / 6lum / 8dv3 / 8dv4 / 8oxc
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 0.000801 mg/mL ALOGPS logP 7.33 ALOGPS logP 9.52 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 1.83 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 212.34 Å2 Chemaxon Rotatable Bond Count 39 Chemaxon Refractivity 219.76 m3·mol-1 Chemaxon Polarizability 98.14 Å3 Chemaxon Number of Rings 1 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 - 0.9161 Blood Brain Barrier + 0.6719 Caco-2 permeable - 0.6077 P-glycoprotein substrate Substrate 0.6046 P-glycoprotein inhibitor I Non-inhibitor 0.8208 P-glycoprotein inhibitor II Non-inhibitor 0.9231 Renal organic cation transporter Non-inhibitor 0.9145 CYP450 2C9 substrate Non-substrate 0.8606 CYP450 2D6 substrate Non-substrate 0.8306 CYP450 3A4 substrate Substrate 0.5408 CYP450 1A2 substrate Non-inhibitor 0.8169 CYP450 2C9 inhibitor Non-inhibitor 0.8483 CYP450 2D6 inhibitor Non-inhibitor 0.8693 CYP450 2C19 inhibitor Non-inhibitor 0.7801 CYP450 3A4 inhibitor Non-inhibitor 0.8754 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9732 Ames test Non AMES toxic 0.8286 Carcinogenicity Non-carcinogens 0.8292 Biodegradation Not ready biodegradable 0.5179 Rat acute toxicity 2.4035 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7752 hERG inhibition (predictor II) Non-inhibitor 0.6942
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 297.09088 predictedDeepCCS 1.0 (2019) [M+H]+ 299.71585 predictedDeepCCS 1.0 (2019) [M+Na]+ 308.18 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52