Nigakinone - Moligand™,10mM in DMSO , CAS No.18110-86-6

CAS: 18110-86-6 Cat. No.: N655005 Fórmula: C₁₅H₁₀N₂O₃ Peso molecular: 266.25 PubChem CID: 5320161

CALIDAD & PUREZA Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Nigakinone is one of the most abundant alkaloids responsible for the major pharmacological activities of Kumu.

Especificaciones

Especificaciones y pureza

Moligand™,10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Nigakinone is one of the most abundant alkaloids responsible for the major pharmacological activities of Kumu.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Nombres e identificadores

Isómeros SMILES

COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O

PubChem CID

5320161

Peso molecular

266.25

Application Protocols

No vendor-tested biological application protocols are provided for this item. The following general, non-binding guidance may help standardize handling in discovery workflows.

• Stock preparation:
  • Warm to ambient temperature in a desiccator before opening to prevent moisture condensation.
  • Prepare 10–50 mM stocks in anhydrous DMSO (or ethanol if preferred), vortex and sonicate gently; sterile-filter (0.22 µm PTFE) if required by your workflow.
  • Aliquot into low-bind tubes (single-use) to avoid freeze–thaw cycles.
• Biochemical assays:
  • Maintain constant vehicle (e.g., 0.1–1.0% DMSO) across all wells.
  • Include detergent (e.g., 0.01% Tween-20) and counterscreens to mitigate aggregation artifacts where relevant.
• Cell-based assays:
  • Confirm non-precipitating delivery at working concentrations; visually inspect wells for precipitate.
  • Run vehicle controls and cytotoxicity counterscreens in parallel.
• Analytical characterization:
  • Verify identity and purity by 1H/13C NMR, HRMS, and HPLC prior to key studies; document methods in ELN/LIMS.

These are general recommendations. For validated, item-specific protocols, refer to peer-reviewed literature corresponding to the exact structure, or the CoA if procedural notes are supplied.

Biological Roles

Item-specific biological roles and mechanisms are not provided in the product data. The following comments are general and literature-oriented.

• Provenance (literature): The name “Nigakinone” is associated with plant-derived small molecules reported from bitterwood/Nigaki-related species. As a natural-product–like small molecule, it may participate in plant defense or metabolism; confirm exact provenance and structure from primary literature.
• Biochemical considerations:
  • Natural products frequently interact with multiple protein classes (enzymes, transporters) due to complex scaffolds. Any target engagement for Nigakinone should be established experimentally (e.g., CETSA, SPR, enzymology) and orthogonally validated.
  • Potential for redox, electrophilic, or hydrogen-bonding interactions depends on the precise functional groups; consult the CoA-verified structure before hypothesizing mechanisms.
• ADME notes (general): For discovery experiments, determine basic properties in-house—solubility in PBS, stability in microsomes/plasma, and permeability (PAMPA/MDCK). Avoid overinterpreting results without purity-corrected concentrations.

Important: No medical, clinical, or therapeutic claims are made. Use Nigakinone strictly for laboratory research. For any biological assertions, cite peer-reviewed sources matching the exact structure and lot in use.

Buffer Applications

Nigakinone is a small organic analyte/ligand and is not itself a buffering agent. Therefore, classical buffer-system guidance (pH range, buffer capacity) is not applicable.

Practical lab notes:

• When incorporating Nigakinone into buffered assays, pre-dissolve in a compatible organic solvent (commonly DMSO or ethanol), then dilute into buffer with rapid mixing to prevent precipitation.
• Verify compound stability across the assay pH range and ionic strengths; perform short-term stability checks in the exact buffer matrix (with proteins, detergents, or cofactors present) to identify adsorption or degradation.
• Maintain constant final cosolvent percentages across control and test wells to isolate compound effects from vehicle effects.

Green Alternatives

While Nigakinone itself is the analyte/ligand and not readily substituted, you can apply greener choices to its handling and analytics.

Greener solvent strategies (general):

• Prefer ethanol or 2-propanol over methanol and acetonitrile when assay compatibility allows; however, confirm solubility and stability.
• For extractions/workups, consider ethyl acetate or 2-MeTHF instead of dichloromethane/THF, subject to compound solubility and stability.
• For normal-phase chromatography, heptane/ethyl acetate blends reduce hexane/toluene usage; for reverse-phase, water–ethanol gradients can partially replace acetonitrile in method scouting.

Comparison (general, literature-based):

• DMSO vs Cyrene (dihydrolevoglucosenone): Cyrene is a bio-based dipolar aprotic solvent with lower toxicity profile, but can be more viscous and less compatible with some assays and plastics. Evaluate on a case-by-case basis.
• MeCN vs ethanol: Acetonitrile offers superior volatility and MS compatibility; ethanol is greener but may broaden peaks and suppress ionization in ESI.

Operational tips:

• Minimize solvent volumes via microplate-based solubility screening and automated low-dead-volume dispensing.
• Recycle high-purity solvents where infrastructure exists; segregate halogenated from non-halogenated waste streams.

Caveat: Solvent choices must be validated empirically for Nigakinone; item-specific solubility and stability are not specified and should be confirmed prior to scale-up or protocol changes.

Pharmaceutical Uses

No pharmacopeial status or excipient role is specified for Nigakinone in the product data. This material is sold strictly for research use only and is not intended for use in humans or in clinical applications.

Research/manufacturing context (general):

• Reference standard: May be used as an in-house analytical reference for natural-product profiling and QC method development after confirming identity/purity.
• Pre-formulation research: If biological activity is investigated in vitro, formulation scientists may explore solubilization strategies (e.g., cyclodextrin inclusion, lipid vehicles) for research models only. Any such work should remain within non-clinical, lab-scale studies.
• Regulatory note: This product is not accompanied by GMP documentation, compendial monographs, or residual-solvent/elemental-impurity certifications. If regulated use is required, contact Aladdin Scientific for custom options.

Do not construe this information as therapeutic or diagnostic guidance.

Physical Properties

Item-specific physicochemical specifications have not been provided for this catalog entry.

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density/refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• LogP, pKa: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance (general, literature-informed):

• For small natural products with multiple heteroatoms and potential stereocenters, initial stock preparation is commonly done in dry DMSO (10–50 mM) or ethanol, followed by dilution into assay medium to ≤1% cosolvent.
• If solid, assess solubility by micro-scale screening (DMSO, MeOH, EtOH, acetonitrile, 1:1 DMSO:water) and check for precipitation upon aqueous dilution. Record any time-dependent supersaturation.
• If a chromophore is present (literature suggests many plant metabolites absorb in the UV), evaluate UV cutoff empirically before HPLC/UPLC method development. Absent item-specific data, avoid relying on UV at a single wavelength.
• Thermal behavior and polymorphism can influence dissolution; use gentle warming (≤40 °C) and sonication as needed, then filter (0.22 µm PTFE) prior to analytical injections.

Always defer to the lot-specific CoA/SDS for authoritative specifications.

Quality and Grades

• Grade/Purity (product data): Moligand™

About Moligand™ (general description):

• Moligand™ denotes a screening- and discovery-ready small-molecule quality suitable for ligand finding, chemical biology probes, and medicinal chemistry triage. Typical expectations for this grade include identity confirmation (e.g., NMR/HRMS) and assay-ready packaging to support reproducible screening.
• UV background, trace metals, water content, and stabilizers are not specified for this item; refer to CoA/Spec Sheet for lot-level details.

What this means in practice:

• Identity and integrity: Expect structure-verified material appropriate for hit-finding workflows. Verify by in-house QC (1H/13C NMR, HRMS, and analytical HPLC/UPLC) before critical studies.
• Purity reporting: If a numerical purity or assay is required (e.g., ≥95% by HPLC), confirm on the CoA or perform in-house testing. Do not assume a specific percentage without documentation.
• Assay compatibility: For biochemical and cell-based screening, prepare single-use aliquots to avoid freeze–thaw degradation; filter stocks (0.22 µm) prior to automated dispensing when feasible.
• Documentation: Retain lot-linked CoA and SDS in your ELN/LIMS for traceability; include chromatographic method parameters if provided.

If your application requires specialized grades (e.g., GLP/clinical GMP, elemental-impurity control, photochemical grade), contact Aladdin Scientific for availability or custom sourcing.

Reaction and Applications

Manufacturer Applications (catalog): Not specified beyond general use; this product is offered for research use only.

Research-oriented applications (general, suitable for Moligand™ small molecules):

• Assay standards and controls: Use as a chemical reference in LC/UPLC-MS method development, retention-time alignment, and quantitative calibration after determining exact purity and response factors.
• Screening and profiling: Prepare DMSO stocks for biochemical, biophysical (e.g., DSF, MST, SPR), and phenotypic assays. Ensure solubility at working concentrations and evaluate nonspecific aggregation (e.g., using detergent controls, DLS, or AMP assays).
• Chemical biology: Probe development workflows may employ Nigakinone as a starting point for SAR if synthetic handles exist (confirm structure first). Derivatization strategies depend on the functional groups documented in the CoA.
• Metabolomics and natural products analytics: Serve as a comparator for plant-extract profiling, dereplication, and spiking experiments.

Practical tips:

• Verify identity/purity in-house before critical data generation (1H/13C NMR, HRMS, analytical HPLC). Record water content if hygroscopic behavior is suspected.
• Run light/temperature stability checks: store protected from light; assess stability at 4 °C and room temperature over 24–72 h in your chosen solvent system.
• Control for PAINS/aggregators: Include orthogonal readouts and counter-screens to deconvolute apparent activity.

Note: No item-specific reactivity or named-reaction utility is claimed for Nigakinone; treat primarily as a bioactive small-molecule standard.

Reaction Conditions

Nigakinone is offered as a research small molecule/ligand rather than a general-purpose reagent; no item-specific reaction conditions are provided in the product data.

General guidance (when chemical modification is attempted, contingent on verified structure):

• Solvents: dry DMSO, DMF, dichloromethane, ethyl acetate, MeOH/EtOH, or acetonitrile depending on functional groups; begin with small-scale scouting (≤0.05 mmol).
• Temperatures: 0–80 °C for most mild derivatizations; avoid strong acidic/basic conditions until stability is assessed.
• Catalysts/bases: Choose chemoselective systems (e.g., DMAP for acylation, EDCI/HATU for amide couplings) only after confirming reactive handles. For hydrogenations, use mild catalysts (Pd/C) and monitor for over-reduction.
• Atmosphere: Use inert gas (N2/Ar) if oxidative sensitivity is suspected; protect from light if chromophores are present.
• Workup/purification: Favor gentle methods—liquid–liquid extraction into EtOAc, silica gel with buffered eluents if acid/base lability is observed, or semipreparative RP-HPLC for sensitive molecules.

These conditions are general literature practices and are not item-specific specifications. Establish stability profiles first, then tailor conditions accordingly.

Safety and Handling

Safety details have not been specified for this item; consult the Safety Data Sheet (SDS) accompanying your lot for authoritative information.

• GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
• General laboratory precautions (good practice):
  • Handle in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • Wear appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (e.g., nitrile). For weighing fine powders, consider a balance enclosure.
  • Avoid generating dust/aerosols; use sealed microtubes or crimp vials for stocks.
• Storage incompatibilities (general): keep away from strong oxidizers/reductants and strong acids/bases unless compatibility is known. Protect from moisture and light until stability is verified.
• First-aid overview (general):
  • Skin/eye contact: rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention if irritation persists.
  • Inhalation: move to fresh air; seek medical attention if symptoms occur.
  • Ingestion: rinse mouth; do not induce vomiting; seek medical attention.
• Waste disposal: Collect organic solutions and contaminated disposables as hazardous chemical waste in accordance with institutional and local regulations.

Note: Natural-product–like small molecules may possess bioactivity; minimize exposure and practice prudent handling even in the absence of classified hazards. Always consult the SDS for your specific lot.

Solvent Selection

Item-specific solubility data are not provided for Nigakinone. The following guidance outlines a practical decision path for small-molecule handling in discovery workflows.

• Primary stock solvents (general best practice):
  • DMSO: first-line for assay stocks (10–50 mM). Offers broad solubilization; compatible with most HTS formats.
  • Ethanol or methanol: alternative organic vehicles when DMSO sensitivity is a concern; verify assay tolerance (typically ≤1% v/v final).
  • Acetonitrile: useful for LC/MS analytics and stability studies.
• Aqueous work:
  • Pre-dissolve in anhydrous organic solvent, then titrate into buffer with vigorous mixing to minimize precipitation.
  • Use co-solvent systems (e.g., 5–20% DMSO or ACN in buffer) when assay format permits.
• Miscibility/compatibility (general):
  • Avoid adsorptive losses by using low-bind plastics or glass vials; verify that the compound does not adhere to polypropylene at low µM.
  • For unstable analytes, degas solvents and consider amber vials to minimize oxidative/photolytic degradation.

Comparison (general considerations):

• DMSO vs ethanol: DMSO maximizes solubility and stability but can affect certain enzyme targets and cells at ≥0.5–1% v/v. Ethanol may be preferred for membrane assays but has higher volatility and cytotoxicity at similar percentages.

Always confirm the solvent choice by a small-scale solubility/stability screen, and consult the CoA for any supplier recommendations if available.

Storage and Reconstitution

• Storage conditions (product data): Store at -80°C.
• Shipping (product data): Shipped on dry ice packs + cold packs to maintain low temperature.

Practical guidance:

• Long-term storage: Keep tightly sealed in original container at -80°C, protected from light and moisture. Allow the container to equilibrate to room temperature in a desiccator before opening to prevent condensation.
• Short-term handling: For routine use, maintain a working supply at -20°C; return promptly after dispensing. Avoid repeated freeze–thaw cycles.
• Reconstitution:
  • Solvent choice: Not specified for this item; commonly, small molecules are reconstituted in anhydrous DMSO or ethanol to prepare 10–50 mM stocks. Confirm solubility empirically.
  • Filtration: If particulate matter is present, filter through a 0.22 µm PTFE membrane into an amber vial.
  • Aliquoting: Prepare single-use aliquots (e.g., 10–50 µL) to preserve integrity.
• Stability monitoring: Track appearance, HPLC purity, and LC/MS profile over time for key stocks. Discard solutions that show precipitation, discoloration, or significant degradation.

Item-specific stability, hygroscopicity, and light sensitivity are Not specified for this item; refer to CoA/Spec Sheet and SDS for definitive guidance.

Structure and Identity

Nigakinone (SKU N655005; CAS 18110-86-6) is supplied as a Moligand™ small-molecule research material intended for discovery and screening workflows.

• Item identifiers
  • CAS: 18110-86-6 (product data)
  • PubChem CID: 5320161 (product data)
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Composition
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
• Structural description
  • Item-specific functional groups, stereochemistry, and ring systems: Not specified for this item; refer to CoA/Spec Sheet.

General chemistry note (literature): The name “Nigakinone” traces to the Japanese name “Nigaki” for Picrasma/Quassia-type plants; literature sources describe nigakinone as a plant-derived small molecule. Exact atom connectivity, oxidation state, and stereochemical configuration should be confirmed against the Certificate of Analysis (CoA) provided with the lot you receive. For structure-based work (docking, pharmacophore, NMR assignment), obtain the definitive structure file (SDF/MOL/SMI) from the CoA or trusted databases and verify by internal QC (e.g., 1H/13C NMR, HRMS).

Synthetic Utility

Item-specific functional groups and reactivity of Nigakinone are not provided in the product data; therefore, no explicit synthetic transformations are claimed for this item.

General considerations for natural-product–like small molecules (literature-informed):

• Derivatization strategy depends on the presence of handles such as phenolic OH, alcohols, acids, alkenes, carbonyls, or lactones. Common modifications include acylations/alkylations, carbamate/carbonate formation, hydrogenation/oxidation state adjustments, and late-stage diversification (e.g., SuFEx, photoredox C–H functionalization) if compatible.
• For SAR exploration, prioritize chemoselective tactics that preserve stereochemical integrity (e.g., Mitsunobu inversion vs. selective acylation). Confirm regio-/stereochemical outcomes via 2D NMR.
• Conjugation to reporter tags (biotin/fluorophores) may be feasible through linkers, provided an accessible position exists; ensure that the modification does not abolish the native binding pharmacophore.

Analytical support:

• Establish a robust purity/identity workflow (qNMR or 100% mass balance by HPLC + HRMS) before and after derivatization.
• Monitor for isomerization or hydrolysis if lactone/hemiketal motifs are suspected; perform control experiments under neutral, acidic, and basic conditions.

Because the exact structure is not specified here, consult the CoA and primary literature before planning any synthetic elaboration.

Target Specificity

This product is a small-molecule research compound, not an antibody, enzyme, or nucleic acid probe. No target, epitope, clone, isotype, or species reactivity is applicable.

• Target specificity: Not specified for this item; any proposed molecular targets must be established experimentally and corroborated with orthogonal assays.
• For screening data generated in-house, report assay format, counterscreens, and purity-corrected concentrations to ensure interpretability.

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18110-86-6, the molecular formula is C15H10N2O3, and the molecular weight is 266.25 g/mol.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.