NAV

2,3-di-O-phytanyl-sn-glycerol

Identification

Generic Name
2,3-di-O-phytanyl-sn-glycerol
DrugBank Accession Number
DB03646
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 653.157
Monoisotopic: 652.673346682
Chemical Formula
C43H88O3
Synonyms
  • 2,3-Di-O-phytanyl-sn-glycerol
  • 2,3-diphytanyl-sn-glycerol
  • Archaeol
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
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
Dialkylglycerols / Glycerol ethers / Dialkyl ethers / Primary alcohols / Hydrocarbon derivatives
Substituents
Acyclic diterpenoid / Alcohol / Aliphatic acyclic compound / Dialkyl ether / Dialkylglycerol / Diradylglycerol / Ether / Glycerol ether / Glycerolipid / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dialkylglycerol (CHEBI:34227) / Dialkylglycerols (LMGL02030035)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ISDBCJSGCHUHFI-UMZPFTBHSA-N
InChI
InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1
IUPAC Name
(2R)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propan-1-ol
SMILES
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(CO)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

References

General References
Not Available
KEGG Compound
C13863
PubChem Compound
446373
PubChem Substance
46508999
ChemSpider
393751
ChEBI
34227
ZINC
ZINC000058638725
PDBe Ligand
L2P
PDB Entries
1dze / 1iw6 / 1iw9 / 1ixf / 1qm8 / 1ucq / 1x0i / 1x0k / 1x0s / 2ei4 …
show 52 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility6.11e-06 mg/mLALOGPS
logP10.1ALOGPS
logP15.06Chemaxon
logS-8ALOGPS
pKa (Strongest Acidic)14.6Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.69 Å2Chemaxon
Rotatable Bond Count34Chemaxon
Refractivity204.58 m3·mol-1Chemaxon
Polarizability88.27 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9504
Caco-2 permeable+0.5861
P-glycoprotein substrateSubstrate0.5219
P-glycoprotein inhibitor INon-inhibitor0.6345
P-glycoprotein inhibitor IIInhibitor0.5431
Renal organic cation transporterNon-inhibitor0.8127
CYP450 2C9 substrateNon-substrate0.8473
CYP450 2D6 substrateNon-substrate0.7906
CYP450 3A4 substrateNon-substrate0.5519
CYP450 1A2 substrateNon-inhibitor0.8554
CYP450 2C9 inhibitorNon-inhibitor0.8496
CYP450 2D6 inhibitorNon-inhibitor0.9426
CYP450 2C19 inhibitorNon-inhibitor0.8126
CYP450 3A4 inhibitorNon-inhibitor0.8785
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9576
Ames testNon AMES toxic0.7475
CarcinogenicityNon-carcinogens0.5531
BiodegradationReady biodegradable0.5941
Rat acute toxicity1.4339 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8824
hERG inhibition (predictor II)Non-inhibitor0.7338
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/MSsplash10-0ac9-6089154000-563760ab5f97e609ce56
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2035009000-87a1069de1ffc3a78f3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0umi-9028005000-5325905d78aef3fa67a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-6192030000-0c7e28e99842216d2639
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-8097004000-5e9972ced1803190a013
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9141110000-f890797f8eee0ff48a97
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-263.0371
predicted
DeepCCS 1.0 (2019)
[M+H]+264.925
predicted
DeepCCS 1.0 (2019)
[M+Na]+271.08618
predicted
DeepCCS 1.0 (2019)

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