Allolactose

Identification

Name
Allolactose
Accession Number
DB04116  (EXPT01999)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 6-O-β-D-galactopyranosyl-D-glucopyranose
Categories
UNII
Not Available
CAS number
645-03-4
Weight
Average: 342.2965
Monoisotopic: 342.116211546
Chemical Formula
C12H22O11
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

Pharmacology

Indication
Not Available
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
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
6454902
PubChem Substance
46505378
ChemSpider
4957195
ChEBI
36229
HET
LAK
Wikipedia
Allolactose

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 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/MSsplash10-004l-0219000000-2ae2924e82bb13fdb231
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fs-2915000000-3c086bcd8fd01d5cca95
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ikd-6930000000-db4f0963823b12eb0645
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2559000000-e557f7bce3049273cf78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-024i-5923000000-a8f067cfcecc79cdc258
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9520000000-5defee3839ab063b6903

Taxonomy

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
O-glycosyl compound / Disaccharide / Oxane / Secondary alcohol / Hemiacetal / Oxacycle / Organoheterocyclic compound / Polyol / Acetal / Hydrocarbon derivative
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
glycosylglucose (CHEBI:36229)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:45