NAV

1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate

Identification

Generic Name
1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate
DrugBank Accession Number
DB03402
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 733.1369
Monoisotopic: 732.639677092
Chemical Formula
C43H89O6P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
Acyclic diterpenoids
Alternative Parents
Dialkylglycerophosphates / Monoalkyl phosphates / Glycerol ethers / Dialkyl ethers / Organic oxides / Hydrocarbon derivatives
Substituents
Acyclic diterpenoid / Aliphatic acyclic compound / Alkyl phosphate / Dialkyl ether / Dialkyl-glycerol-3-phosphate / Ether / Glycerol ether / Glycerophospholipid / Hydrocarbon derivative / Monoalkyl phosphate
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glycerophospholipid (CHEBI:73131)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UKQGAMWGTOTQPC-ALOLAALWSA-N
InChI
InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1
IUPAC Name
[(2S)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propoxy]phosphonic acid
SMILES
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP(O)(O)=O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

References

General References
Not Available
PubChem Compound
448151
PubChem Substance
46509103
ChemSpider
395043
ChEBI
73131
ZINC
ZINC000058638721
PDBe Ligand
L1P
PDB Entries
1dze / 1qm8 / 2zfe / 2zzl / 3a7k / 7tol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility5.11e-05 mg/mLALOGPS
logP9.73ALOGPS
logP14.94Chemaxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.25Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.22 Å2Chemaxon
Rotatable Bond Count36Chemaxon
Refractivity215.45 m3·mol-1Chemaxon
Polarizability93.07 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5973
Blood Brain Barrier+0.9007
Caco-2 permeable-0.574
P-glycoprotein substrateSubstrate0.5421
P-glycoprotein inhibitor INon-inhibitor0.7466
P-glycoprotein inhibitor IINon-inhibitor0.8511
Renal organic cation transporterNon-inhibitor0.8977
CYP450 2C9 substrateNon-substrate0.8485
CYP450 2D6 substrateNon-substrate0.81
CYP450 3A4 substrateSubstrate0.5054
CYP450 1A2 substrateNon-inhibitor0.8829
CYP450 2C9 inhibitorNon-inhibitor0.8657
CYP450 2D6 inhibitorNon-inhibitor0.9261
CYP450 2C19 inhibitorNon-inhibitor0.8424
CYP450 3A4 inhibitorNon-inhibitor0.8865
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9692
Ames testNon AMES toxic0.7637
CarcinogenicityNon-carcinogens0.5341
BiodegradationNot ready biodegradable0.8551
Rat acute toxicity1.8263 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7895
hERG inhibition (predictor II)Non-inhibitor0.745
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

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52