NAV

METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE

Identification

Generic Name
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE
DrugBank Accession Number
DB04773
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 290.3096
Monoisotopic: 290.136553058
Chemical Formula
C13H22O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPolyhydroxybutyrate depolymerase, putativeNot AvailableNeosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100)
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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tricarboxylic acids and derivatives
Direct Parent
Tricarboxylic acids and derivatives
Alternative Parents
Fatty acid methyl esters / Beta hydroxy acids and derivatives / Methyl esters / Secondary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid ester / Fatty acid ester / Fatty acid methyl ester / Fatty acyl / Hydrocarbon derivative / Hydroxy acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WGAHBMKAEWUQKL-OPRDCNLKSA-N
InChI
InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1
IUPAC Name
(2R)-4-{[(2R)-4-methoxy-4-oxobutan-2-yl]oxy}-4-oxobutan-2-yl (3R)-3-hydroxybutanoate
SMILES
[H][C@](C)(O)CC(=O)O[C@]([H])(C)CC(=O)O[C@]([H])(C)CC(=O)OC

References

General References
Not Available
PubChem Compound
49867580
PubChem Substance
46505033
ChemSpider
25057658
ZINC
ZINC000058638370
PDBe Ligand
RB3
PDB Entries
2d81 / 4btv

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 Solubility7.82 mg/mLALOGPS
logP0.52ALOGPS
logP0.31Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.41Chemaxon
pKa (Strongest Basic)-2.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area99.13 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity68.18 m3·mol-1Chemaxon
Polarizability29.96 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7933
Blood Brain Barrier+0.9371
Caco-2 permeable-0.592
P-glycoprotein substrateNon-substrate0.6872
P-glycoprotein inhibitor INon-inhibitor0.8365
P-glycoprotein inhibitor IIInhibitor0.6459
Renal organic cation transporterNon-inhibitor0.9554
CYP450 2C9 substrateNon-substrate0.8696
CYP450 2D6 substrateNon-substrate0.8924
CYP450 3A4 substrateNon-substrate0.6429
CYP450 1A2 substrateNon-inhibitor0.9461
CYP450 2C9 inhibitorNon-inhibitor0.9402
CYP450 2D6 inhibitorNon-inhibitor0.9508
CYP450 2C19 inhibitorNon-inhibitor0.9381
CYP450 3A4 inhibitorNon-inhibitor0.89
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9764
Ames testNon AMES toxic0.8963
CarcinogenicityCarcinogens 0.5241
BiodegradationReady biodegradable0.7092
Rat acute toxicity2.1048 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9672
hERG inhibition (predictor II)Non-inhibitor0.9381
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-MSsplash10-000i-9530000000-558d7d1fe3c29e11d7b0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v4r-4920000000-f367d891cbf45e9dfc57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-5910000000-72698358fd129d59cab3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9i-7900000000-9d4cd58eb3c439f64576
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uy0-6910000000-207b439688c1395c1e05
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f75-9400000000-ab8689ce8360359a5cd1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-588658cb633ec50755a4
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]-172.34859
predicted
DeepCCS 1.0 (2019)
[M+H]+174.70682
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.81786
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Polyhydroxybutyrate depolymerase, putative
Kind
Protein
Organism
Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100)
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q4W9V8
Uniprot Name
Polyhydroxybutyrate depolymerase, putative
Molecular Weight
47598.575 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52