Bergapten

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

Identification

Name
Bergapten
Accession Number
DB12216
Type
Small Molecule
Groups
Investigational
Description

Bergapten is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis).

Structure
Thumb
Synonyms
  • 5 methoxypsoralen
  • 5-methoxypsoralen
External IDs
NSC-95437
Categories
UNII
4FVK84C92X
CAS number
484-20-8
Weight
Average: 216.192
Monoisotopic: 216.042258738
Chemical Formula
C12H8O4
InChI Key
BGEBZHIAGXMEMV-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
IUPAC Name
4-methoxy-7H-furo[3,2-g]chromen-7-one
SMILES
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
Porfimer sodiumBergapten may increase the photosensitizing activities of Porfimer sodium.
VerteporfinBergapten may increase the photosensitizing activities of Verteporfin.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0030637
KEGG Compound
C01557
PubChem Compound
2355
PubChem Substance
347828496
ChemSpider
2265
BindingDB
50067880
ChEBI
18293
ChEMBL
CHEMBL24171
Wikipedia
Bergapten
ATC Codes
D05BA03 — Bergapten

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAtopic Dermatitis (AD)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 Solubility0.148 mg/mLALOGPS
logP2.12ALOGPS
logP1.78ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.85 m3·mol-1ChemAxon
Polarizability20.87 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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-01b9-3890000000-a8341e87fa6830843ef7
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00y1-3940000000-1492cacf3f4395e9f66c
Mass Spectrum (Electron Ionization)MSsplash10-01b9-7950000000-e77dc647c2fa0ccbb177
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-af65171e5fbd0d0f2f8d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-f11609a8b07550b0255d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pic-1930000000-6fadbe89a5a3974a8f95
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0190000000-7d80d6ed97043f207cf4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0590000000-1f47d1bdb75386655f1f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-0900000000-38a514b1687da9023de8
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0090000000-927b1385246a4f40d60d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0uxr-0090000000-53c9077581fc1617f789
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0290000000-d6eb013ef1071457a5b1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0gb9-0090000000-c9f12dbc22ea5656f07c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0uxr-0190000000-7a948782b86b2057690c
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0190000000-e8c8dc33e2d74b5af54a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0190000000-8bc360c878c7ddfb2135
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014i-0090000000-d0dd8082e47d3cdf89c8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0390000000-b51bcbe48eab7eb99e0f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01b9-0900000000-187f429d7e359302ca69
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0udi-0950000000-b19407bde306a78efe77
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Furanocoumarins
Direct Parent
5-methoxypsoralens
Alternative Parents
1-benzopyrans / Benzofurans / Anisoles / Pyranones and derivatives / Alkyl aryl ethers / Heteroaromatic compounds / Furans / Lactones / Oxacyclic compounds / Organic oxides
show 1 more
Substituents
5-methoxypsoralen / Benzopyran / 1-benzopyran / Benzofuran / Anisole / Alkyl aryl ether / Pyranone / Pyran / Benzenoid / Furan
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organic heterotricyclic compound, psoralens, 5-methoxyfurocoumarin (CHEBI:18293) / Furanocoumarins (C01557) / a coumarin (5-METHOXYFURANOCOUMARIN)

Drug created on October 20, 2016 15:38 / Updated on November 02, 2018 07:21