NAV

Allolactose

Identification

Generic Name
Allolactose
DrugBank Accession Number
DB04116
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 342.2965
Monoisotopic: 342.116211546
Chemical Formula
C12H22O11
Synonyms
  • 6-O-β-D-galactopyranosyl-D-glucopyranose
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hemiacetal / Hydrocarbon derivative / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
glycosylglucose (CHEBI:36229)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
645-03-4
InChI Key
DLRVVLDZNNYCBX-VDGMBKLFSA-N
InChI
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
IUPAC Name
(3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
SMILES
OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
6454902
PubChem Substance
46505378
ChemSpider
4957195
ChEBI
36229
Wikipedia
Allolactose

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 Solubility511.0 mg/mLALOGPS
logP-3ALOGPS
logP-4.7Chemaxon
logS0.17ALOGPS
pKa (Strongest Acidic)11.25Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area189.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity68.34 m3·mol-1Chemaxon
Polarizability32.06 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8748
Blood Brain Barrier+0.6207
Caco-2 permeable-0.8836
P-glycoprotein substrateNon-substrate0.5394
P-glycoprotein inhibitor INon-inhibitor0.7589
P-glycoprotein inhibitor IINon-inhibitor0.9142
Renal organic cation transporterNon-inhibitor0.8144
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.8853
CYP450 3A4 substrateNon-substrate0.658
CYP450 1A2 substrateNon-inhibitor0.961
CYP450 2C9 inhibitorNon-inhibitor0.9376
CYP450 2D6 inhibitorNon-inhibitor0.9399
CYP450 2C19 inhibitorNon-inhibitor0.9083
CYP450 3A4 inhibitorNon-inhibitor0.9645
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8898
Ames testNon AMES toxic0.8628
CarcinogenicityNon-carcinogens0.9551
BiodegradationNot ready biodegradable0.6632
Rat acute toxicity1.0242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9517
hERG inhibition (predictor II)Non-inhibitor0.8283
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004m-0409000000-b478bc680942672908fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0169000000-f3665d04f3d85d4ccc03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rt-1793000000-328bfe7e1163f30c8544
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kh9-4191000000-3c809b80e1e6bf655b13
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ei-7970000000-1dad43791abf8cb18b4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9520000000-fd6fb2a050c465f03d8c
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]-159.9577
predicted
DeepCCS 1.0 (2019)
[M+H]+161.78261
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.70601
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