(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
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Identification
- Generic Name
- (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
- DrugBank Accession Number
- DB07349
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 455.4569
Monoisotopic: 455.204608884 - Chemical Formula
- C19H36O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URespiratory nitrate reductase 1 alpha chain Not Available Escherichia coli (strain K12) URespiratory nitrate reductase 1 beta chain Not Available Escherichia coli (strain K12) URespiratory nitrate reductase 1 gamma chain Not Available Escherichia coli (strain K12) UAquaporin Z Not Available Escherichia coli (strain K12) - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 1 more
- 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 show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UQSXQYRZHMGKIE-DLBZAZTESA-M
- InChI
- InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1
- IUPAC Name
- (2R)-1-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-3-(pentanoyloxy)propan-2-yl octanoate
- SMILES
- [H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1q16 / 1y4z / 1y5i / 1y5n / 2abm / 3egw / 3ir5 / 3ir6 / 3ir7 / 6wbv … show 2 more
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 1.59 mg/mL ALOGPS logP 1.87 ALOGPS logP 2.49 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 1.89 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 151.65 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 106.77 m3·mol-1 Chemaxon Polarizability 47.1 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8631 Blood Brain Barrier + 0.837 Caco-2 permeable - 0.6239 P-glycoprotein substrate Substrate 0.5537 P-glycoprotein inhibitor I Non-inhibitor 0.8537 P-glycoprotein inhibitor II Non-inhibitor 0.8732 Renal organic cation transporter Non-inhibitor 0.9536 CYP450 2C9 substrate Non-substrate 0.9048 CYP450 2D6 substrate Non-substrate 0.8284 CYP450 3A4 substrate Non-substrate 0.5949 CYP450 1A2 substrate Non-inhibitor 0.8128 CYP450 2C9 inhibitor Non-inhibitor 0.8511 CYP450 2D6 inhibitor Non-inhibitor 0.902 CYP450 2C19 inhibitor Non-inhibitor 0.817 CYP450 3A4 inhibitor Non-inhibitor 0.7607 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9818 Ames test Non AMES toxic 0.8623 Carcinogenicity Non-carcinogens 0.6675 Biodegradation Ready biodegradable 0.9186 Rat acute toxicity 1.8338 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9065 hERG inhibition (predictor II) Non-inhibitor 0.662
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.5257 predictedDeepCCS 1.0 (2019) [M+H]+ 199.92126 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.84465 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nitrate reductase activity
- Specific Function
- The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The alpha chain is the actual site of nitrate reduction.
- Gene Name
- narG
- Uniprot ID
- P09152
- Uniprot Name
- Respiratory nitrate reductase 1 alpha chain
- Molecular Weight
- 140488.49 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The beta chain is an electron transfer unit containing four cysteine clusters invo...
- Gene Name
- narH
- Uniprot ID
- P11349
- Uniprot Name
- Respiratory nitrate reductase 1 beta chain
- Molecular Weight
- 58065.915 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Nitrate reductase activity
- Specific Function
- The nitrate reductase enzyme complex allows E.coli to use nitrate as an electron acceptor during anaerobic growth. The gamma chain is a membrane-embedded heme-iron unit resembling cytochrome b, whi...
- Gene Name
- narI
- Uniprot ID
- P11350
- Uniprot Name
- Respiratory nitrate reductase 1 gamma chain
- Molecular Weight
- 25497.16 Da
References
- 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. [Article]
4. DetailsAquaporin Z
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity.
- Specific Function
- Identical protein binding
- Gene Name
- aqpZ
- Uniprot ID
- P60844
- Uniprot Name
- Aquaporin Z
- Molecular Weight
- 23702.58 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52