NAV

Nogalaviketone

Identification

Generic Name
Nogalaviketone
DrugBank Accession Number
DB04064
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 378.3317
Monoisotopic: 378.073952802
Chemical Formula
C21H14O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNogalonic acid methyl ester cyclaseNot AvailableStreptomyces nogalater
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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthacenes
Sub Class
Tetracenequinones
Direct Parent
Tetracenequinones
Alternative Parents
Anthracenecarboxylic acids / Anthraquinones / Naphthalenecarboxylic acids and derivatives / Aryl alkyl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Methyl esters / Enoate esters / Monocarboxylic acids and derivatives
show 2 more
Substituents
1,4-anthraquinone / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 1-naphthalenecarboxylic acid or derivatives / 9,10-anthraquinone / Alpha,beta-unsaturated carboxylic ester / Anthracene / Anthracene carboxylic acid / Anthracene carboxylic acid or derivatives / Aromatic homopolycyclic compound
show 15 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QHNJNOBWURJIEK-UHFFFAOYSA-N
InChI
InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
IUPAC Name
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate
SMILES
COC(=O)C1=C(C)CC(=O)C2=C(O)C3=C(C=C12)C(=O)C1=CC=CC(O)=C1C3=O

References

General References
Not Available
PubChem Compound
5289026
PubChem Substance
46505354
ChemSpider
4451078
ZINC
ZINC000012504118
PDBe Ligand
NGV
PDB Entries
1sjw / 2f98

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 Solubility0.0233 mg/mLALOGPS
logP3.26ALOGPS
logP4.4Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.96Chemaxon
pKa (Strongest Basic)-5.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area117.97 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity99.55 m3·mol-1Chemaxon
Polarizability37.73 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9553
Blood Brain Barrier-0.7311
Caco-2 permeable+0.7861
P-glycoprotein substrateSubstrate0.6868
P-glycoprotein inhibitor INon-inhibitor0.6688
P-glycoprotein inhibitor IINon-inhibitor0.8722
Renal organic cation transporterNon-inhibitor0.8778
CYP450 2C9 substrateNon-substrate0.8031
CYP450 2D6 substrateNon-substrate0.8648
CYP450 3A4 substrateSubstrate0.5976
CYP450 1A2 substrateInhibitor0.7657
CYP450 2C9 inhibitorInhibitor0.6339
CYP450 2D6 inhibitorNon-inhibitor0.6609
CYP450 2C19 inhibitorNon-inhibitor0.5288
CYP450 3A4 inhibitorNon-inhibitor0.7575
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5243
Ames testNon AMES toxic0.6226
CarcinogenicityNon-carcinogens0.9218
BiodegradationNot ready biodegradable0.7636
Rat acute toxicity3.2140 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9257
hERG inhibition (predictor II)Non-inhibitor0.8976
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-MSsplash10-01b9-0109000000-433d4ddfce9583828c58
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0009000000-3943174a7c9bc77062cd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-c84899276f32d9450bb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0009000000-da202c7b9a8be81e27af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0009000000-9da147b06d934a36fd57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-1129000000-9d26f4dd4cc5ef8144f5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0139000000-82cc2b1b70d1ed1435fb
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]-190.46921
predicted
DeepCCS 1.0 (2019)
[M+H]+192.82722
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.92036
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nogalonic acid methyl ester cyclase
Kind
Protein
Organism
Streptomyces nogalater
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
snoaL
Uniprot ID
Q9RN59
Uniprot Name
Nogalonic acid methyl ester cyclase
Molecular Weight
15505.315 Da

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