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[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate

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Overview

Structure
DrugBank ID
DB03831
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
DrugBank Accession Number
DB03831
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 356.5399
Monoisotopic: 356.292659768
Chemical Formula
C21H40O4
Synonyms
Not Available
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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
Not Available
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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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohol esters
Direct Parent
Fatty alcohol esters
Alternative Parents
Sugar acids and derivatives / Beta hydroxy acids and derivatives / Monosaccharides / Secondary alcohols / Carboxylic acid esters / 1,2-diols / Monocarboxylic acids and derivatives / Primary alcohols / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
1,2-diol / Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Fatty alcohol ester / Glyceric_acid / Hydrocarbon derivative
show 9 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
JPJYKWFFJCWMPK-GDCKJWNLSA-N
InChI
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1
IUPAC Name
(9Z)-octadec-9-en-1-yl (2R)-2,3-dihydroxypropanoate
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCOC(=O)[C@]([H])(O)CO

References

General References
Not Available
PubChem Compound
17754086
PubChem Substance
46507890
ChemSpider
16744112
ZINC
ZINC000064436846
PDBe Ligand
MPG
PDB Entries
2guf / 2wjm / 2wjn / 4cas / 4dkl / 4n7w / 4o6m / 4o6n / 4q7c / 4qi1 …
show 24 more

Clinical Trials

Clinical Trials
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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 Solubility0.00105 mg/mLALOGPS
logP6.54ALOGPS
logP5.81Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.94Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity104.56 m3·mol-1Chemaxon
Polarizability45.34 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8999
Blood Brain Barrier+0.7007
Caco-2 permeable-0.5708
P-glycoprotein substrateSubstrate0.6565
P-glycoprotein inhibitor INon-inhibitor0.8671
P-glycoprotein inhibitor IINon-inhibitor0.7441
Renal organic cation transporterNon-inhibitor0.9017
CYP450 2C9 substrateNon-substrate0.8382
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.6176
CYP450 1A2 substrateNon-inhibitor0.6505
CYP450 2C9 inhibitorNon-inhibitor0.883
CYP450 2D6 inhibitorNon-inhibitor0.8901
CYP450 2C19 inhibitorNon-inhibitor0.8369
CYP450 3A4 inhibitorNon-inhibitor0.8374
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9128
Ames testNon AMES toxic0.8833
CarcinogenicityNon-carcinogens0.7595
BiodegradationReady biodegradable0.895
Rat acute toxicity1.3492 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.6503
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03di-9120000000-5a9bb98074fda8006d83
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-8139000000-c690115809870e730e89
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-6109000000-44a2f8afff23f23254aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-9261000000-59027862a911042a618b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9161000000-9665c27c064c58efdee7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07bf-9210000000-6d5cc33779d90e06c9d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-9350000000-42e10e01acba05f77422
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.74245
predicted
DeepCCS 1.0 (2019)
[M+H]+206.36229
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.17746
predicted
DeepCCS 1.0 (2019)

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