NAV

Propyl Gallate

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

Identification

Generic Name
Propyl Gallate
DrugBank Accession Number
DB12450
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 212.1993
Monoisotopic: 212.068473494
Chemical Formula
C10H12O5
Synonyms
Not Available
External IDs
  • E-310
  • FEMA NO. 2947
  • INS NO.310
  • INS-310
  • NSC-2626
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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
UEstrogen receptor alphaNot AvailableHumans
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 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
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzenetriol / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Galloyl ester / Hydrocarbon derivative
show 10 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
trihydroxybenzoic acid (CHEBI:10607) / a small molecule (CPD-6542)
Affected organisms
Not Available

Chemical Identifiers

UNII
8D4SNN7V92
CAS number
121-79-9
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

References

General References
Not Available
Human Metabolome Database
HMDB0033835
KEGG Compound
C11155
PubChem Compound
4947
PubChem Substance
347828691
ChemSpider
4778
BindingDB
50032154
RxNav
1311134
ChEBI
10607
ChEMBL
CHEMBL7983
ZINC
ZINC000001532172

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Subjects (HS)1

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-MSsplash10-0udi-3900000000-21920ec0bc1944203acd
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/MSsplash10-0udj-1900000000-9439e62d12f42af28060
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-dc2415a040a0f3d9a7f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0900000000-8b74173506f872102de6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0900000000-c648ccb96dac6457b303
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kbf-4900000000-30417be5720c6d72e0ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-6900000000-d826c59c3bc73e869ae7
13C NMR Spectrum1D NMRNot Applicable
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]-154.3786685
predicted
DarkChem Lite v0.1.0
[M-H]-144.9965979
predicted
DarkChem Lite v0.1.0
[M-H]-152.5849685
predicted
DarkChem Lite v0.1.0
[M-H]-152.7623685
predicted
DarkChem Lite v0.1.0
[M-H]-147.94627
predicted
DeepCCS 1.0 (2019)
[M+H]+155.5532685
predicted
DarkChem Lite v0.1.0
[M+H]+157.0006687
predicted
DarkChem Lite v0.1.0
[M+H]+154.9700685
predicted
DarkChem Lite v0.1.0
[M+H]+156.7887685
predicted
DarkChem Lite v0.1.0
[M+H]+150.3043
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.6034685
predicted
DarkChem Lite v0.1.0
[M+Na]+165.6377368
predicted
DarkChem Lite v0.1.0
[M+Na]+152.6413685
predicted
DarkChem Lite v0.1.0
[M+Na]+152.5183685
predicted
DarkChem Lite v0.1.0
[M+Na]+157.19405
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen receptor alpha
Kind
Protein
Organism
Humans
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. [Article]

Drug created at October 20, 2016 22:26 / Updated at June 12, 2020 16:53