ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
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Identification
- Generic Name
- ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
- DrugBank Accession Number
- DB08297
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 285.25
Monoisotopic: 285.084851839 - Chemical Formula
- C12H15NO7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactose operon repressor 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
- O-glycosyl compounds / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Monosaccharides / Secondary alcohols / Oxacyclic compounds / Organic oxoazanium compounds show 8 more
- Substituents
- Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide / Nitroaromatic compound show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- beta-D-fucoside (CHEBI:44419)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SWRPIVXPHLYETN-BVWHHUJWSA-N
- InChI
- InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1
- IUPAC Name
- (2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol
- SMILES
- [H][C@]1(C)O[C@@]([H])(OC2=CC=CC=C2[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
References
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 15.7 mg/mL ALOGPS logP 0.18 ALOGPS logP 0.39 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.29 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.96 m3·mol-1 Chemaxon Polarizability 26.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7537 Blood Brain Barrier - 0.8396 Caco-2 permeable - 0.5428 P-glycoprotein substrate Non-substrate 0.5652 P-glycoprotein inhibitor I Non-inhibitor 0.5874 P-glycoprotein inhibitor II Non-inhibitor 0.9324 Renal organic cation transporter Non-inhibitor 0.9238 CYP450 2C9 substrate Non-substrate 0.6563 CYP450 2D6 substrate Non-substrate 0.8546 CYP450 3A4 substrate Substrate 0.5419 CYP450 1A2 substrate Non-inhibitor 0.6877 CYP450 2C9 inhibitor Inhibitor 0.5529 CYP450 2D6 inhibitor Non-inhibitor 0.8991 CYP450 2C19 inhibitor Non-inhibitor 0.6357 CYP450 3A4 inhibitor Non-inhibitor 0.8408 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5377 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.7677 Biodegradation Not ready biodegradable 0.9186 Rat acute toxicity 2.3629 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8323 hERG inhibition (predictor II) Non-inhibitor 0.7884
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014u-9540000000-6830ccc22fd17aa24ede 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]- 146.07837 predictedDeepCCS 1.0 (2019) [M+H]+ 148.26517 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.55077 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactose operon repressor
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transcriptional repressor activity, bacterial-type rna polymerase core promoter proximal region sequence-specific binding
- Specific Function
- Repressor of the lactose operon. Binds allolactose as an inducer.
- Gene Name
- lacI
- Uniprot ID
- P03023
- Uniprot Name
- Lactose operon repressor
- Molecular Weight
- 38589.815 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52