(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
Star0
Identification
- Generic Name
- (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
- DrugBank Accession Number
- DB08376
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 396.4129
Monoisotopic: 396.191304544 - Chemical Formula
- C17H33O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase D Not Available Streptomyces antibioticus - 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 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphates
- Direct Parent
- 1,2-diacylglycerol-3-phosphates
- Alternative Parents
- Monoalkyl phosphates / Fatty acid esters / Dicarboxylic acids and derivatives / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1,2-diacylglycerol-3-phosphate / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JAXUAGQDLYDLQB-OAHLLOKOSA-N
- InChI
- InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
- IUPAC Name
- [(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid
- SMILES
- [H][C@@](COC(=O)CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23629653
- PubChem Substance
- 99444847
- ChemSpider
- 24700518
- BindingDB
- 50271805
- ChEMBL
- CHEMBL482505
- ZINC
- ZINC000013544791
- PDBe Ligand
- PD7
- PDB Entries
- 2ze9
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 0.2 mg/mL ALOGPS logP 2.77 ALOGPS logP 3.88 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 1.32 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 119.36 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 95.75 m3·mol-1 Chemaxon Polarizability 42.29 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 - 0.7035 Blood Brain Barrier + 0.9242 Caco-2 permeable - 0.6141 P-glycoprotein substrate Non-substrate 0.5269 P-glycoprotein inhibitor I Non-inhibitor 0.8178 P-glycoprotein inhibitor II Non-inhibitor 0.8874 Renal organic cation transporter Non-inhibitor 0.921 CYP450 2C9 substrate Non-substrate 0.8764 CYP450 2D6 substrate Non-substrate 0.8413 CYP450 3A4 substrate Non-substrate 0.5857 CYP450 1A2 substrate Non-inhibitor 0.8631 CYP450 2C9 inhibitor Non-inhibitor 0.8731 CYP450 2D6 inhibitor Non-inhibitor 0.9024 CYP450 2C19 inhibitor Non-inhibitor 0.8381 CYP450 3A4 inhibitor Non-inhibitor 0.9161 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9613 Ames test Non AMES toxic 0.8366 Carcinogenicity Non-carcinogens 0.6145 Biodegradation Not ready biodegradable 0.5357 Rat acute toxicity 1.7763 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9267 hERG inhibition (predictor II) Non-inhibitor 0.7398
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-9322000000-9099e2aa013a46afb45a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0982000000-da782c6018615251ec50 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0109000000-62abddba8e080ee7999e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-8922000000-29afdf3018ceba7639ea Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-0943000000-7c15805c082492cb04b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-e91f4fe901f37843fd03 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-2900000000-d122e9a2fd84e1376d7f 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]- 181.18553 predictedDeepCCS 1.0 (2019) [M+H]+ 183.66924 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.0402 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsPhospholipase D
- Kind
- Protein
- Organism
- Streptomyces antibioticus
- Pharmacological action
- Unknown
- General Function
- Phospholipase d activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q53728
- Uniprot Name
- Phospholipase D
- Molecular Weight
- 58931.455 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 21:31 / Updated at June 12, 2020 16:52