Propyl Gallate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Propyl Gallate
Accession Number
DB12450
Type
Small Molecule
Groups
Investigational
Description

Propyl Gallate is under investigation in clinical trial NCT01450098 (A Study of LY2484595 in Healthy Subjects).

Structure
Thumb
Synonyms
Not Available
External IDs
E-310 / FEMA NO. 2947 / INS NO.310 / INS-310 / NSC-2626
Categories
UNII
8D4SNN7V92
CAS number
121-79-9
Weight
Average: 212.1993
Monoisotopic: 212.068473494
Chemical Formula
C10H12O5
InChI Key
ZTHYODDOHIVTJV-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
IUPAC Name
propyl 3,4,5-trihydroxybenzoate
SMILES
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen receptor alphaNot AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0033835
KEGG Compound
C11155
PubChem Compound
4947
PubChem Substance
347828691
ChemSpider
4778
BindingDB
50032154
ChEBI
10607
ChEMBL
CHEMBL7983

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.71 mg/mLALOGPS
logP1.84ALOGPS
logP1.95ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.3 m3·mol-1ChemAxon
Polarizability21.21 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-003r-1591200000-83ddc9d65f8d1fc4dc59
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-003r-1591200000-83ddc9d65f8d1fc4dc59
Mass Spectrum (Electron Ionization)MSsplash10-0uk9-2910000000-9f307d16268eddd77840
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
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Galloyl esters
Alternative Parents
p-Hydroxybenzoic acid alkyl esters / m-Hydroxybenzoic acid esters / Pyrogallols and derivatives / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Carboxylic acid esters / Polyols / Monocarboxylic acids and derivatives / Organic oxides
show 1 more
Substituents
Galloyl ester / P-hydroxybenzoic acid alkyl ester / M-hydroxybenzoic acid ester / P-hydroxybenzoic acid ester / Benzoate ester / Benzenetriol / Pyrogallol derivative / Benzoyl / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid
show 10 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
trihydroxybenzoic acid (CHEBI:10607) / a small molecule (CPD-6542)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
Gene Name
ESR1
Uniprot ID
P03372
Uniprot Name
Estrogen receptor
Molecular Weight
66215.45 Da
References
  1. Amadasi A, Mozzarelli A, Meda C, Maggi A, Cozzini P: Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach. Chem Res Toxicol. 2009 Jan;22(1):52-63. doi: 10.1021/tx800048m. [PubMed:19063592]

Drug created on October 20, 2016 16:26 / Updated on November 02, 2018 07:25