NAV

Eupatilin

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

Identification

Generic Name
Eupatilin
DrugBank Accession Number
DB16885
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 344.319
Monoisotopic: 344.089602855
Chemical Formula
C18H16O7
Synonyms
Not Available
External IDs
  • NSC-122413
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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
4D58O05490
CAS number
22368-21-4
InChI Key
DRRWBCNQOKKKOL-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
IUPAC Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
SMILES
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

References

General References
Not Available
Human Metabolome Database
HMDB0029469
KEGG Compound
C10040
ChemSpider
4438134
BindingDB
50060926
ChEBI
4932
ChEMBL
CHEMBL312750
ZINC
ZINC000006018691
Wikipedia
Eupatilin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4Not Yet RecruitingPreventionAnkylosing Spondylitis (AS) / Enteritis / Gastric Ulcer / NSAID (Non-Steroidal Anti-Inflammatory Drug) Induced Enteropathy / NSAID-Associated Gastropathy / Osteoarthritis (OA) / Other Musculoskeletal Disorder / Rheumatoid Arthritis1

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 Solubility0.0422 mg/mLALOGPS
logP2.89ALOGPS
logP2.54Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.1Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.45 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity90.32 m3·mol-1Chemaxon
Polarizability34.97 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-0002-0009000000-e2537bad29d8a99984a4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-de965ca4711df3d3f0be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-0ddec16a07301504e426
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kl0-0194000000-bad8c1ae27c160f64190
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0095000000-3347e1b31f88c889a2a5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ar-0290000000-2b552de2c613921939ac
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]-200.0518767
predicted
DarkChem Lite v0.1.0
[M-H]-200.7390767
predicted
DarkChem Lite v0.1.0
[M-H]-199.1882767
predicted
DarkChem Lite v0.1.0
[M-H]-176.04218
predicted
DeepCCS 1.0 (2019)
[M+H]+201.4605767
predicted
DarkChem Lite v0.1.0
[M+H]+202.2340767
predicted
DarkChem Lite v0.1.0
[M+H]+201.2869767
predicted
DarkChem Lite v0.1.0
[M+H]+178.40018
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.5303767
predicted
DarkChem Lite v0.1.0
[M+Na]+201.6440767
predicted
DarkChem Lite v0.1.0
[M+Na]+199.3742767
predicted
DarkChem Lite v0.1.0
[M+Na]+185.17311
predicted
DeepCCS 1.0 (2019)

Drug created at July 28, 2022 19:10 / Updated at December 01, 2022 11:32