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Rose bengal lactone

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

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Identification

Generic Name
Rose bengal lactone
DrugBank Accession Number
DB14214
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 973.66
Monoisotopic: 971.49916
Chemical Formula
C20H4Cl4I4O5
Synonyms
  • Solvent Red 141
External IDs
  • C.I. Solvent Red 141
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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
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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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
Xanthenes
Alternative Parents
Diarylethers / Phthalides / Benzofuranones / Isobenzofurans / O-iodophenols / Aryl chlorides / Aryl iodides / Vinylogous halides / Carboxylic acid esters / Lactones
show 6 more
Substituents
2-iodophenol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl iodide / Benzenoid / Benzofuranone / Carboxylic acid derivative / Carboxylic acid ester / Diaryl ether
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
BIU7Q7W2SH
CAS number
4159-77-7
InChI Key
IICCLYANAQEHCI-UHFFFAOYSA-N
InChI
InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
IUPAC Name
4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
SMILES
OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(I)=C(O)C(I)=C1O2

References

General References
Not Available
ChemSpider
62647
BindingDB
50240035
ChEMBL
CHEMBL1160160
ZINC
ZINC000150338564

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000519 mg/mLALOGPS
logP5.85ALOGPS
logP10.01Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)6.5Chemaxon
pKa (Strongest Basic)-3.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.99 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity163.89 m3·mol-1Chemaxon
Polarizability63.38 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-00di-0000000009-cead4aa4f596bf77a7c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0000000009-2fb811f4a41e5cfc4466
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000000009-cead4aa4f596bf77a7c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000000009-bfbd73e6141bb9ee6eed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fdo-0070000359-980b5516d25be5fed078
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000000009-f1e27d568390cc92a9c9
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at July 04, 2018 20:10 / Updated at June 12, 2020 16:53