NAV

D-Galctopyranosyl-1-On

Identification

Generic Name
D-Galctopyranosyl-1-On
DrugBank Accession Number
DB01885
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 178.14
Monoisotopic: 178.047738052
Chemical Formula
C6H10O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-galactosidaseNot AvailableEscherichia coli (strain K12)
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 gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Gluconolactones
Alternative Parents
Delta valerolactones / Oxanes / Secondary alcohols / Carboxylic acid esters / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Primary alcohols / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Delta valerolactone / Delta_valerolactone / Gluconolactone / Hydrocarbon derivative / Lactone
show 8 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
aldono-1,5-lactone, galactonolactone (CHEBI:15945)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
15892-28-1
InChI Key
PHOQVHQSTUBQQK-MGCNEYSASA-N
InChI
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1
IUPAC Name
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
SMILES
[H][C@]1(O)C(=O)O[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
KEGG Compound
C02669
PubChem Compound
439781
PubChem Substance
46508286
ChemSpider
388836
ChEBI
15945
ZINC
ZINC000003881805
PDBe Ligand
149
PDB Entries
1jz5 / 3czj / 3i3b / 3t09 / 3t0d / 3t2q / 3vdb

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 Solubility586.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-2.7Chemaxon
logS0.52ALOGPS
pKa (Strongest Acidic)11.62Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.22 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity34.78 m3·mol-1Chemaxon
Polarizability15.45 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6673
Blood Brain Barrier+0.5748
Caco-2 permeable-0.8709
P-glycoprotein substrateNon-substrate0.6469
P-glycoprotein inhibitor INon-inhibitor0.9477
P-glycoprotein inhibitor IINon-inhibitor0.9759
Renal organic cation transporterNon-inhibitor0.8928
CYP450 2C9 substrateNon-substrate0.8421
CYP450 2D6 substrateNon-substrate0.8852
CYP450 3A4 substrateNon-substrate0.6784
CYP450 1A2 substrateNon-inhibitor0.9831
CYP450 2C9 inhibitorNon-inhibitor0.9724
CYP450 2D6 inhibitorNon-inhibitor0.9668
CYP450 2C19 inhibitorNon-inhibitor0.9771
CYP450 3A4 inhibitorNon-inhibitor0.9594
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.98
Ames testNon AMES toxic0.5908
CarcinogenicityNon-carcinogens0.9631
BiodegradationReady biodegradable0.9489
Rat acute toxicity1.0920 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9764
hERG inhibition (predictor II)Non-inhibitor0.9507
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-MSsplash10-11bi-9500000000-59fc28b889280c7c2a5c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0900000000-4783ed97849ad76511ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0570-8900000000-f68fd4a8a324e9ab111e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9300000000-dffed89fe41b864c43dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9100000000-a981b99ebeb235569e7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07vr-9200000000-75b43b60440260152666
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-1ad44b6770493a9b98f2
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]-132.08844
predicted
DeepCCS 1.0 (2019)
[M+H]+134.48413
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.39592
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-galactosidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Not Available
Gene Name
lacZ
Uniprot ID
P00722
Uniprot Name
Beta-galactosidase
Molecular Weight
116482.045 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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