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SYRINGATE

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Data Packages
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Identification

Generic Name
SYRINGATE
DrugBank Accession Number
DB08589
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.1993
Monoisotopic: 212.068473494
Chemical Formula
C10H12O5
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
UEndo-1,4-beta-xylanase YNot AvailableClostridium thermocellum
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 gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Gallic acid and derivatives
Alternative Parents
p-Hydroxybenzoic acid alkyl esters / M-methoxybenzoic acids and derivatives / Methoxyphenols / Dimethoxybenzenes / Phenoxy compounds / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Methyl esters / Monocarboxylic acids and derivatives
show 2 more
Substituents
Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Dimethoxybenzene / Ether / Gallic acid or derivatives
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
phenols, dimethoxybenzene, benzoate ester (CHEBI:45820)
Affected organisms
Not Available

Chemical Identifiers

UNII
W5A196MP8A
CAS number
Not Available
InChI Key
ZMXJAEGJWHJMGX-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3
IUPAC Name
methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILES
COC(=O)C1=CC(OC)=C(O)C(OC)=C1

References

General References
Not Available
PubChem Compound
70164
PubChem Substance
99445060
ChemSpider
63351
ChEBI
45820
ChEMBL
CHEMBL1236122
ZINC
ZINC000000394334
PDBe Ligand
SYR
PDB Entries
1wb5

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 Solubility2.64 mg/mLALOGPS
logP1.84ALOGPS
logP1.36Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.44Chemaxon
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.99 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity52.99 m3·mol-1Chemaxon
Polarizability20.61 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.945
Blood Brain Barrier+0.8234
Caco-2 permeable+0.7435
P-glycoprotein substrateNon-substrate0.679
P-glycoprotein inhibitor INon-inhibitor0.8162
P-glycoprotein inhibitor IINon-inhibitor0.8457
Renal organic cation transporterNon-inhibitor0.9173
CYP450 2C9 substrateNon-substrate0.7917
CYP450 2D6 substrateNon-substrate0.8262
CYP450 3A4 substrateNon-substrate0.5825
CYP450 1A2 substrateNon-inhibitor0.9266
CYP450 2C9 inhibitorNon-inhibitor0.9923
CYP450 2D6 inhibitorNon-inhibitor0.9632
CYP450 2C19 inhibitorNon-inhibitor0.9459
CYP450 3A4 inhibitorNon-inhibitor0.9395
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.913
Ames testNon AMES toxic0.9149
CarcinogenicityNon-carcinogens0.8414
BiodegradationReady biodegradable0.7091
Rat acute toxicity2.7484 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9816
hERG inhibition (predictor II)Non-inhibitor0.974
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-MSsplash10-0f89-0910000000-ad6b8350d2baf422df31
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1910000000-98b30f354456f8fe77fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-3790000000-45d272c344475300a130
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qc-6940000000-591ebcf0d8e583bda5a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr2-2900000000-edb3bdaa5d0a825d4990
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-7900000000-ecb868f94140abab0c08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pl1-5900000000-acc1da184a60df5b9a86
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]-158.6881685
predicted
DarkChem Lite v0.1.0
[M-H]-158.7243685
predicted
DarkChem Lite v0.1.0
[M-H]-143.8691
predicted
DeepCCS 1.0 (2019)
[M+H]+158.7995685
predicted
DarkChem Lite v0.1.0
[M+H]+158.9245685
predicted
DarkChem Lite v0.1.0
[M+H]+146.25548
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.5647685
predicted
DarkChem Lite v0.1.0
[M+Na]+158.3867685
predicted
DarkChem Lite v0.1.0
[M+Na]+152.55754
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endo-1,4-beta-xylanase Y
Kind
Protein
Organism
Clostridium thermocellum
Pharmacological action
Unknown
General Function
Endo-1,4-beta-xylanase activity
Specific Function
Not Available
Gene Name
xynY
Uniprot ID
P51584
Uniprot Name
Endo-1,4-beta-xylanase Y
Molecular Weight
119671.86 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. [Article]

Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52