NAV

Oxidized Acetyl Dithranol

Identification

Generic Name
Oxidized Acetyl Dithranol
DrugBank Accession Number
DB03037
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 298.247
Monoisotopic: 298.047738052
Chemical Formula
C16H10O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UActVA 6 proteinNot AvailableStreptomyces coelicolor
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Anthraquinones
Direct Parent
Anthraquinones
Alternative Parents
Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 9,10-anthraquinone / Anthraquinone / Aromatic homopolycyclic compound / Aryl ketone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
anthraquinone (CHEBI:44492)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IKFRFGXQHSBCQM-UHFFFAOYSA-N
InChI
InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
IUPAC Name
2-(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid
SMILES
OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC=C1)C2=O

References

General References
Not Available
PubChem Compound
3266379
PubChem Substance
46507378
ChemSpider
2516017
ChEBI
44492
ZINC
ZINC000006251605
PDBe Ligand
OAL
PDB Entries
1n5t

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.147 mg/mLALOGPS
logP2.17ALOGPS
logP3.25Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.95Chemaxon
pKa (Strongest Basic)-5.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area111.9 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity76.42 m3·mol-1Chemaxon
Polarizability28.38 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9721
Blood Brain Barrier+0.7023
Caco-2 permeable-0.5813
P-glycoprotein substrateNon-substrate0.5276
P-glycoprotein inhibitor INon-inhibitor0.9133
P-glycoprotein inhibitor IINon-inhibitor0.9673
Renal organic cation transporterNon-inhibitor0.9177
CYP450 2C9 substrateNon-substrate0.8172
CYP450 2D6 substrateNon-substrate0.896
CYP450 3A4 substrateNon-substrate0.6863
CYP450 1A2 substrateNon-inhibitor0.8861
CYP450 2C9 inhibitorNon-inhibitor0.9116
CYP450 2D6 inhibitorNon-inhibitor0.9431
CYP450 2C19 inhibitorNon-inhibitor0.9592
CYP450 3A4 inhibitorNon-inhibitor0.9514
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9544
Ames testAMES toxic0.5379
CarcinogenicityNon-carcinogens0.9309
BiodegradationNot ready biodegradable0.6991
Rat acute toxicity3.0385 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9375
hERG inhibition (predictor II)Non-inhibitor0.9224
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-MSsplash10-00di-0490000000-15186d612b629075dabf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0090000000-1668dc30deb93c5758b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0090000000-cf06fab1b7b57e7ad4ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-14aaafeb11fe24500d01
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-1ba7199686b3efe22d32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0089-1950000000-480d71aeef4b9251bbe5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fvs-0390000000-140344acc30b73516009
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]-164.57495
predicted
DeepCCS 1.0 (2019)
[M+H]+166.93295
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.11406
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. ActVA 6 protein
Kind
Protein
Organism
Streptomyces coelicolor
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
actVA 6
Uniprot ID
Q53908
Uniprot Name
ActVA 6 protein
Molecular Weight
12099.61 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52