2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE

Identification

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Name
2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE
Accession Number
DB07898
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 330.2687
Monoisotopic: 330.107968846
Chemical Formula
C11H23O9P
InChI Key
YBSWGBVCGAZBHG-SECBINFHSA-N
InChI
InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1
IUPAC Name
[(2R)-2,3-bis(butanoyloxy)propoxy]dihydroxyphosphonous acid
SMILES
[H][C@@](COC(=O)CCC)(COP(O)(O)(O)O)OC(=O)CCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhospholipase DNot AvailableStreptomyces sp. (strain PMF)
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
5288553
PubChem Substance
99444369
ChemSpider
4450693
HET
HI5
PDB Entries
1v0y

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.165 mg/mLALOGPS
logP-0.11ALOGPS
logP-0.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity71.52 m3·mol-1ChemAxon
Polarizability31.58 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6621
Blood Brain Barrier+0.8879
Caco-2 permeable-0.6326
P-glycoprotein substrateNon-substrate0.5983
P-glycoprotein inhibitor INon-inhibitor0.8007
P-glycoprotein inhibitor IINon-inhibitor0.8993
Renal organic cation transporterNon-inhibitor0.9347
CYP450 2C9 substrateNon-substrate0.8788
CYP450 2D6 substrateNon-substrate0.8417
CYP450 3A4 substrateNon-substrate0.606
CYP450 1A2 substrateNon-inhibitor0.8842
CYP450 2C9 inhibitorNon-inhibitor0.8737
CYP450 2D6 inhibitorNon-inhibitor0.9035
CYP450 2C19 inhibitorNon-inhibitor0.8235
CYP450 3A4 inhibitorNon-inhibitor0.9464
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9645
Ames testNon AMES toxic0.8661
CarcinogenicityNon-carcinogens0.6018
BiodegradationNot ready biodegradable0.5589
Rat acute toxicity2.0217 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9061
hERG inhibition (predictor II)Non-inhibitor0.8155
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-MSNot Available
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acid esters
Direct Parent
Fatty acid esters
Alternative Parents
Dicarboxylic acids and derivatives / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Fatty acid ester / Dicarboxylic acid or derivatives / Carboxylic acid ester / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Streptomyces sp. (strain PMF)
Pharmacological action
Unknown
General Function
Phospholipase d activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P84147
Uniprot Name
Phospholipase D
Molecular Weight
54004.135 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on December 02, 2019 07:56