Tetrastearoyl cardiolipin
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Identification
- Generic Name
- Tetrastearoyl cardiolipin
- DrugBank Accession Number
- DB03429
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1466.0585
Monoisotopic: 1465.097426654 - Chemical Formula
- C81H158O17P2
- Synonyms
- 1,1'2,2'-tetra-dodecanoyl cardiolipin
- 1,1'2,2'-tetra-dodecanoylcardiolipin
- 1,1'2,2'-tetrastearoyl cardiolipin
- 1,1'2,2'-tetrastearoylcardiolipin
- tetra-dodecanoyl cardiolipin
- tetra-dodecanoylcardiolipin
- tetrastearoylcardiolipin
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UADP/ATP translocase 1 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
- 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
Pathway Category Cardiolipin Biosynthesis CL(18:0/18:0/18:0/18:0) Metabolic - 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 cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphoglycerophosphoglycerols
- Direct Parent
- Cardiolipins
- Alternative Parents
- Tetracarboxylic acids and derivatives / Fatty acid esters / Dialkyl phosphates / Secondary alcohols / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cardiolipin / Dialkyl phosphate / Fatty acid ester / Fatty acyl
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- cardiolipin (CHEBI:62861)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XVTUQDWPJJBEHJ-KZCWQMDCSA-N
- InChI
- InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
- IUPAC Name
- [(2R)-2,3-bis(octadecanoyloxy)propoxy][3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
References
- Synthesis Reference
Moghis Ahmad, Murali Ukkalam, Imran Ahmad, "Cardiolipin molecules and methods of synthesis." U.S. Patent US20050266068, issued December 01, 2005.
US20050266068- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0056960
- KEGG Compound
- C05980
- PubChem Compound
- 449005
- PubChem Substance
- 46507093
- ChemSpider
- 395642
- ChEBI
- 62861
- PDBe Ligand
- CDL
- Wikipedia
- Cardiolipin
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 6.62e-05 mg/mL ALOGPS logP 8.97 ALOGPS logP 27.27 Chemaxon logS -7.4 ALOGPS pKa (Strongest Acidic) 1.59 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 236.95 Å2 Chemaxon Rotatable Bond Count 86 Chemaxon Refractivity 406.91 m3·mol-1 Chemaxon Polarizability 184.51 Å3 Chemaxon Number of Rings 0 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 - 0.5109 Blood Brain Barrier + 0.911 Caco-2 permeable - 0.6129 P-glycoprotein substrate Non-substrate 0.5122 P-glycoprotein inhibitor I Non-inhibitor 0.7392 P-glycoprotein inhibitor II Non-inhibitor 0.6938 Renal organic cation transporter Non-inhibitor 0.9471 CYP450 2C9 substrate Non-substrate 0.8979 CYP450 2D6 substrate Non-substrate 0.8451 CYP450 3A4 substrate Non-substrate 0.5593 CYP450 1A2 substrate Non-inhibitor 0.8687 CYP450 2C9 inhibitor Non-inhibitor 0.8828 CYP450 2D6 inhibitor Non-inhibitor 0.9152 CYP450 2C19 inhibitor Non-inhibitor 0.8453 CYP450 3A4 inhibitor Non-inhibitor 0.8316 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9706 Ames test Non AMES toxic 0.832 Carcinogenicity Non-carcinogens 0.5764 Biodegradation Not ready biodegradable 0.7275 Rat acute toxicity 1.7151 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9103 hERG inhibition (predictor II) Non-inhibitor 0.7033
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsADP/ATP translocase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Adenine transmembrane transporter activity
- Specific Function
- Catalyzes the exchange of cytoplasmic ADP with mitochondrial ATP across the mitochondrial inner membrane.
- Gene Name
- SLC25A4
- Uniprot ID
- P12235
- Uniprot Name
- ADP/ATP translocase 1
- Molecular Weight
- 33064.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52