Allolactose
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Identification
- Generic Name
- Allolactose
- DrugBank Accession Number
- DB04116
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.2965
Monoisotopic: 342.116211546 - Chemical Formula
- C12H22O11
- Synonyms
- 6-O-β-D-galactopyranosyl-D-glucopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-galactosidase Not Available Escherichia 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 6454902
- PubChem Substance
- 46505378
- ChemSpider
- 4957195
- ChEBI
- 36229
- Wikipedia
- Allolactose
Clinical Trials
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
Property Value Source Water Solubility 511.0 mg/mL ALOGPS logP -3 ALOGPS logP -4.7 Chemaxon logS 0.17 ALOGPS pKa (Strongest Acidic) 11.25 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 189.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 68.34 m3·mol-1 Chemaxon Polarizability 32.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8748 Blood Brain Barrier + 0.6207 Caco-2 permeable - 0.8836 P-glycoprotein substrate Non-substrate 0.5394 P-glycoprotein inhibitor I Non-inhibitor 0.7589 P-glycoprotein inhibitor II Non-inhibitor 0.9142 Renal organic cation transporter Non-inhibitor 0.8144 CYP450 2C9 substrate Non-substrate 0.8451 CYP450 2D6 substrate Non-substrate 0.8853 CYP450 3A4 substrate Non-substrate 0.658 CYP450 1A2 substrate Non-inhibitor 0.961 CYP450 2C9 inhibitor Non-inhibitor 0.9376 CYP450 2D6 inhibitor Non-inhibitor 0.9399 CYP450 2C19 inhibitor Non-inhibitor 0.9083 CYP450 3A4 inhibitor Non-inhibitor 0.9645 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8898 Ames test Non AMES toxic 0.8628 Carcinogenicity Non-carcinogens 0.9551 Biodegradation Not ready biodegradable 0.6632 Rat acute toxicity 1.0242 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9517 hERG inhibition (predictor II) Non-inhibitor 0.8283
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004m-0409000000-b478bc680942672908fa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-0169000000-f3665d04f3d85d4ccc03 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01rt-1793000000-328bfe7e1163f30c8544 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kh9-4191000000-3c809b80e1e6bf655b13 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03ei-7970000000-1dad43791abf8cb18b4e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-9520000000-fd6fb2a050c465f03d8c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.9577 predictedDeepCCS 1.0 (2019) [M+H]+ 161.78261 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.70601 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52