1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

Identification

Name
1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One
Accession Number
DB02170  (EXPT02205)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 273.1978
Monoisotopic: 273.027336961
Chemical Formula
C13H7NO6
InChI Key
ZOHCDJRFYXKEQW-UHFFFAOYSA-N
InChI
InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
IUPAC Name
1,8-dihydroxy-4-nitro-9H-xanthen-9-one
SMILES
OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5326637
PubChem Substance
46508489
ChemSpider
4484006
BindingDB
11314
ChEBI
77321
ChEMBL
CHEMBL270512
HET
MNX
PDB Entries
1m2q

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.325 mg/mLALOGPS
logP2.53ALOGPS
logP3.59ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.26ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.58 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.1 m3·mol-1ChemAxon
Polarizability24.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9181
Blood Brain Barrier-0.5668
Caco-2 permeable-0.5152
P-glycoprotein substrateNon-substrate0.6293
P-glycoprotein inhibitor INon-inhibitor0.8354
P-glycoprotein inhibitor IINon-inhibitor0.7418
Renal organic cation transporterNon-inhibitor0.9078
CYP450 2C9 substrateNon-substrate0.7494
CYP450 2D6 substrateNon-substrate0.86
CYP450 3A4 substrateSubstrate0.5181
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.5602
CYP450 2D6 inhibitorNon-inhibitor0.8252
CYP450 2C19 inhibitorNon-inhibitor0.7057
CYP450 3A4 inhibitorNon-inhibitor0.8032
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7773
Ames testAMES toxic0.8304
CarcinogenicityNon-carcinogens0.6831
BiodegradationNot ready biodegradable0.9561
Rat acute toxicity2.4093 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7137
hERG inhibition (predictor II)Non-inhibitor0.8856
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
Xanthones
Alternative Parents
Chromones / Nitroaromatic compounds / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Vinylogous acids / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds
show 6 more
Substituents
Xanthone / Chromone / Nitroaromatic compound / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Pyranone / Pyran / Benzenoid / Heteroaromatic compound / Vinylogous acid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
C-nitro compound, polyphenol, xanthones (CHEBI:77321)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
Molecular Weight
45143.25 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:54