NAV

BETA-METHYLLACTOSIDE

Identification

Generic Name
BETA-METHYLLACTOSIDE
DrugBank Accession Number
DB04681
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 356.3231
Monoisotopic: 356.13186161
Chemical Formula
C13H24O11
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHisto-blood group ABO system transferaseNot AvailableHumans
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 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 / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hydrocarbon derivative / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
disaccharide derivative, methyl glycoside (CHEBI:610092)
Affected organisms
Not Available

Chemical Identifiers

UNII
868YEO5270
CAS number
Not Available
InChI Key
FHNIYFZSHCGBPP-ABBMIVAOSA-N
InChI
InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
IUPAC Name
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
121942
PubChem Substance
46505957
ChemSpider
108786
BindingDB
50048093
ChEBI
610092
ChEMBL
CHEMBL503075
ZINC
ZINC000012504462
PDB Entries
2a8u

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 Solubility569.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-4.1Chemaxon
logS0.2ALOGPS
pKa (Strongest Acidic)11.94Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area178.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity73.09 m3·mol-1Chemaxon
Polarizability33.27 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8804
Blood Brain Barrier-0.6969
Caco-2 permeable-0.8373
P-glycoprotein substrateSubstrate0.5517
P-glycoprotein inhibitor INon-inhibitor0.7223
P-glycoprotein inhibitor IINon-inhibitor0.9015
Renal organic cation transporterNon-inhibitor0.807
CYP450 2C9 substrateNon-substrate0.8019
CYP450 2D6 substrateNon-substrate0.8814
CYP450 3A4 substrateNon-substrate0.5958
CYP450 1A2 substrateNon-inhibitor0.9587
CYP450 2C9 inhibitorNon-inhibitor0.9381
CYP450 2D6 inhibitorNon-inhibitor0.9408
CYP450 2C19 inhibitorNon-inhibitor0.9144
CYP450 3A4 inhibitorNon-inhibitor0.9727
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.883
Ames testNon AMES toxic0.8185
CarcinogenicityNon-carcinogens0.9625
BiodegradationNot ready biodegradable0.7068
Rat acute toxicity1.2031 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9451
hERG inhibition (predictor II)Non-inhibitor0.8608
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/MSsplash10-052b-0903000000-90e239254700fd00b473
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0907000000-d531ac163420203ac12d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mdj-3901000000-999a081da714586bdcfa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00nb-7890000000-5fb67b06ab31d9cc52ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0m0w-3893000000-16830531388c5eb60ee1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abm-9530000000-a2d62a6d366e1e33831b
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]-175.30571
predicted
DeepCCS 1.0 (2019)
[M+H]+177.25246
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.097
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Histo-blood group ABO system transferase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity...
Gene Name
ABO
Uniprot ID
P16442
Uniprot Name
Histo-blood group ABO system transferase
Molecular Weight
40933.555 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52