P-Aminophenyl-Alpha-D-Galactopyranoside
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Identification
- Generic Name
- P-Aminophenyl-Alpha-D-Galactopyranoside
- DrugBank Accession Number
- DB03242
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 271.2665
Monoisotopic: 271.105587281 - Chemical Formula
- C12H17NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeat-labile enterotoxin B chain Not Available Escherichia coli - 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 / Phenoxy compounds / Phenol ethers / Aniline and substituted anilines / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals show 4 more
- Substituents
- Acetal / Alcohol / Amine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Benzenoid / Hexose monosaccharide / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MIAKOEWBCMPCQR-IIRVCBMXSA-N
- InChI
- InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
- IUPAC Name
- (2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@]([H])(OC2=CC=C(N)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1efi
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 32.9 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.4 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) 4.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 125.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.88 m3·mol-1 Chemaxon Polarizability 26.19 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 - 0.8552 Blood Brain Barrier - 0.5141 Caco-2 permeable - 0.8177 P-glycoprotein substrate Non-substrate 0.6261 P-glycoprotein inhibitor I Non-inhibitor 0.868 P-glycoprotein inhibitor II Non-inhibitor 0.9202 Renal organic cation transporter Non-inhibitor 0.866 CYP450 2C9 substrate Non-substrate 0.8353 CYP450 2D6 substrate Non-substrate 0.8556 CYP450 3A4 substrate Non-substrate 0.6306 CYP450 1A2 substrate Non-inhibitor 0.8899 CYP450 2C9 inhibitor Non-inhibitor 0.8301 CYP450 2D6 inhibitor Non-inhibitor 0.8842 CYP450 2C19 inhibitor Non-inhibitor 0.7108 CYP450 3A4 inhibitor Non-inhibitor 0.9247 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7239 Ames test Non AMES toxic 0.6368 Carcinogenicity Non-carcinogens 0.9397 Biodegradation Not ready biodegradable 0.6292 Rat acute toxicity 1.8994 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9529 hERG inhibition (predictor II) Non-inhibitor 0.848
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pb9-9740000000-5db79c7fb60e6c557b90 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0940000000-3052c09484f01f22bd63 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ik9-0930000000-026d3ae8227f30c78ff3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-d04e929fd37bccf84ab4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-4930000000-c592132bf570f63cc1f6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-3900000000-2c3b705db5e5dcbd0534 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9710000000-a175e6abefc127d7c329 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]- 169.3174789 predictedDarkChem Lite v0.1.0 [M-H]- 160.62852 predictedDeepCCS 1.0 (2019) [M+H]+ 169.5647789 predictedDarkChem Lite v0.1.0 [M+H]+ 162.8889 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.0809789 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.20555 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHeat-labile enterotoxin B chain
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The biological activity of the toxin is produced by the A chain, which activates intracellular adenyl cyclase.
- Gene Name
- eltB
- Uniprot ID
- P32890
- Uniprot Name
- Heat-labile enterotoxin B chain
- Molecular Weight
- 14133.255 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52