1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose
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Identification
- Generic Name
- 1-O-[O-Nitrophenyl]-Beta-D-Galactopyranose
- DrugBank Accession Number
- DB01920
- Background
Includes ortho-, meta-, and para-nitrophenylgalactosides. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.2494
Monoisotopic: 301.079766461 - Chemical Formula
- C12H15NO8
- Synonyms
- Not Available
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Phenolic glycosides
- Alternative Parents
- Hexoses / O-glycosyl compounds / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Secondary alcohols / Oxacyclic compounds / Organic oxoazanium compounds show 9 more
- Substituents
- Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Hexose monosaccharide / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8RFX6AT9WP
- CAS number
- Not Available
- InChI Key
- KUWPCJHYPSUOFW-YBXAARCKSA-N
- InChI
- InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
- IUPAC Name
- (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2N(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 96647
- PubChem Substance
- 46506744
- ChemSpider
- 87255
- ChEBI
- 90144
- ChEMBL
- CHEMBL1229648
- ZINC
- ZINC000003860652
- PDBe Ligand
- 145
- PDB Entries
- 1jyv / 2pe5 / 6aoy / 6arm / 6sec
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 20.6 mg/mL ALOGPS logP -0.58 ALOGPS logP -0.66 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 145.2 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 67.51 m3·mol-1 Chemaxon Polarizability 27.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8868 Blood Brain Barrier - 0.6658 Caco-2 permeable - 0.617 P-glycoprotein substrate Non-substrate 0.6234 P-glycoprotein inhibitor I Non-inhibitor 0.5158 P-glycoprotein inhibitor II Non-inhibitor 0.8418 Renal organic cation transporter Non-inhibitor 0.8781 CYP450 2C9 substrate Non-substrate 0.7247 CYP450 2D6 substrate Non-substrate 0.846 CYP450 3A4 substrate Substrate 0.5269 CYP450 1A2 substrate Inhibitor 0.5129 CYP450 2C9 inhibitor Non-inhibitor 0.7529 CYP450 2D6 inhibitor Non-inhibitor 0.8835 CYP450 2C19 inhibitor Non-inhibitor 0.8089 CYP450 3A4 inhibitor Non-inhibitor 0.9485 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.781 Ames test Non AMES toxic 0.5593 Carcinogenicity Non-carcinogens 0.8796 Biodegradation Not ready biodegradable 0.6321 Rat acute toxicity 2.4431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8076 hERG inhibition (predictor II) Non-inhibitor 0.727
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05ar-9660000000-a5506ec1ceed7a398a6a 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]- 157.06491 predictedDeepCCS 1.0 (2019) [M+H]+ 159.22592 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.84834 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