4-nitrophenyl-beta-D-galactoside
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Identification
- Generic Name
- 4-nitrophenyl-beta-D-galactoside
- DrugBank Accession Number
- DB02632
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.2494
Monoisotopic: 301.079766461 - Chemical Formula
- C12H15NO8
- Synonyms
- 1-O-(4-nitrophenyl)-β-D-galactopyranose
- 1-O-(4-nitrophenyl)-β-D-galactose
- 1-O-(p-nitrophenyl)-β-D-galactopyranose
- 1-O-(p-nitrophenyl)-β-D-galactose
- 1-O-[p-nitrophenyl]-beta-D-galactopyranose
- 4-Nitrophenyl-beta-D-galactopyranoside
- 4-nitrophenyl-β-D-galactopyranoside
- 4-nitrophenyl-β-D-galactoside
- 4-Nitrophenylgalactoside
- p-Nitrophenyl beta-D-galactopyranoside
- p-Nitrophenyl-beta-D-galactoside
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGalactoside O-acetyltransferase Not Available Escherichia coli (strain K12) 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 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
- monosaccharide derivative, beta-D-galactoside (CHEBI:355715)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 3150-24-1
- InChI Key
- IFBHRQDFSNCLOZ-YBXAARCKSA-N
- InChI
- InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)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-(4-nitrophenoxy)oxane-3,4,5-triol
- SMILES
- OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C04452
- PubChem Compound
- 65115
- PubChem Substance
- 46505977
- ChemSpider
- 58625
- ChEBI
- 355715
- ChEMBL
- CHEMBL157265
- ZINC
- ZINC000003956718
- PDBe Ligand
- 147
- PDB Entries
- 1jyw / 1krv / 2wgz / 3zyf / 4ccc / 4r6r
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 14.4 mg/mL ALOGPS logP -0.63 ALOGPS logP -0.66 Chemaxon logS -1.3 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 142.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 66.5 m3·mol-1 Chemaxon Polarizability 27.6 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 - 0.8899 Blood Brain Barrier - 0.5228 Caco-2 permeable - 0.6121 P-glycoprotein substrate Non-substrate 0.6525 P-glycoprotein inhibitor I Non-inhibitor 0.5651 P-glycoprotein inhibitor II Non-inhibitor 0.8965 Renal organic cation transporter Non-inhibitor 0.8543 CYP450 2C9 substrate Non-substrate 0.7644 CYP450 2D6 substrate Non-substrate 0.8428 CYP450 3A4 substrate Substrate 0.5517 CYP450 1A2 substrate Non-inhibitor 0.5613 CYP450 2C9 inhibitor Non-inhibitor 0.7906 CYP450 2D6 inhibitor Non-inhibitor 0.8907 CYP450 2C19 inhibitor Non-inhibitor 0.8161 CYP450 3A4 inhibitor Non-inhibitor 0.9651 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.806 Ames test Non AMES toxic 0.5538 Carcinogenicity Non-carcinogens 0.8548 Biodegradation Not ready biodegradable 0.7039 Rat acute toxicity 2.4049 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7714 hERG inhibition (predictor II) Non-inhibitor 0.7442
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05ar-9560000000-cbd4260c86e0c49839ce 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]- 172.3642484 predictedDarkChem Lite v0.1.0 [M-H]- 161.66843 predictedDeepCCS 1.0 (2019) [M+H]+ 172.9967484 predictedDarkChem Lite v0.1.0 [M+H]+ 163.84138 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.7688484 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.52956 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGalactoside O-acetyltransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Galactoside o-acetyltransferase activity
- Specific Function
- May assist cellular detoxification by acetylating non-metabolizable pyranosides, thereby preventing their reentry into the cell.
- Gene Name
- lacA
- Uniprot ID
- P07464
- Uniprot Name
- Galactoside O-acetyltransferase
- Molecular Weight
- 22798.89 Da
References
2. 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 August 01, 2020 13:44