NAV

Methyl 2,5-dihydroxycinnamate

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

Identification

Generic Name
Methyl 2,5-dihydroxycinnamate
DrugBank Accession Number
DB16769
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.186
Monoisotopic: 194.057908802
Chemical Formula
C10H10O4
Synonyms
  • 2,4-Dihydroxymethylcinnamate
  • Methyl-2,5-dihydroxycinnamate
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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
Not Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6LF2DGK4XM
CAS number
63177-57-1
InChI Key
BQCNSTFWSKOWMA-GORDUTHDSA-N
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+
IUPAC Name
methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
SMILES
[H]\C(=C(\[H])C1=CC(O)=CC=C1O)C(=O)OC

References

General References
Not Available
Human Metabolome Database
HMDB0061686
ChemSpider
4510151
BindingDB
50025624
ChEBI
84089
ChEMBL
CHEMBL17329
ZINC
ZINC000002504592

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility1.55 mg/mLALOGPS
logP2.03ALOGPS
logP1.91Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.48Chemaxon
pKa (Strongest Basic)-5.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.76 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity51.79 m3·mol-1Chemaxon
Polarizability19.39 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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-0900000000-6f064a34fec3410f139a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-67e1303d69872e93ee2a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0900000000-05e878091931941a169c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0670-0900000000-3d4b6d9f4e67e36d3439
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-7900000000-945865c6c8b790506691
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9700000000-dfaae57420c9a661948e
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]-153.6205376
predicted
DarkChem Lite v0.1.0
[M-H]-153.6153376
predicted
DarkChem Lite v0.1.0
[M-H]-139.4535
predicted
DeepCCS 1.0 (2019)
[M+H]+154.4337376
predicted
DarkChem Lite v0.1.0
[M+H]+154.5421376
predicted
DarkChem Lite v0.1.0
[M+H]+141.84908
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.1049376
predicted
DarkChem Lite v0.1.0
[M+Na]+154.0646376
predicted
DarkChem Lite v0.1.0
[M+Na]+148.07619
predicted
DeepCCS 1.0 (2019)

Drug created at March 17, 2022 00:23 / Updated at March 19, 2022 06:30