Ficusin A - ≥98% , CAS No.173429-83-9

CAS: 173429-83-9 Cat. No.: F956766 PubChem CID: 15231941

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O
• IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]chromen-4-one
• InChIKey: LRYZMDSDXSWBMU-ZWKOTPCHSA-N
• INCHI: 1S/C25H24O5/c1-13(2)17-9-4-14(3)10-18(17)22-20(27)11-21(28)23-24(29)19(12-30-25(22)23)15-5-7-16(26)8-6-15/h5-8,10-12,17-18,26-28H,1,4,9H2,2-3H3/t17-,18+/m0/s1
• Isomere SMILES: CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)O
• PubChem CID: 15231941

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Chromones Menthane monoterpenoids Bicyclic monoterpenoids Aromatic monoterpenoids Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Hydroxyisoflavonoid - Chromone - Aromatic monoterpenoid - Benzopyran - Bicyclic monoterpenoid - Monoterpenoid - 1-benzopyran - P-menthane monoterpenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Benzenoid - Monocyclic benzene moiety - Pyran - Vinylogous acid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 404.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 404.162 Da
• Monoisotopic Mass: 404.162 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 745.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No validated, item-specific application protocols are provided in the Product Data. The following general procedures are commonly used for small molecules in analytical and screening contexts:

• Preparation of a DMSO stock (general)

  • Warm to room temperature. Accurately weigh the solid or use pre-measured quantity. Add DMSO to achieve 10–50 mM. Vortex and, if necessary, briefly sonicate. Filter (0.22 µm PTFE) if required.

• LC–MS reference standard solution (general)

  • Dilute DMSO stock into MeCN/H2O (1:1, +0.1% formic acid if needed) to 1–10 µg/mL. Store aliquots at 2–8 °C or −20 °C as stability permits. Verify stability by periodic injections.

• In vitro assay dosing (general)

  • Add DMSO stock to assay buffer last, mixing thoroughly to reach target concentrations with consistent final DMSO% across controls. Inspect for precipitation.

For procedures specific to Ficusin A (CAS 173429-83-9), consult literature and adapt to your assay platform after confirming the compound’s identity and solubility profile.

Biological Roles

Item-specific biological function or pathway engagement is not provided for this product. The following guidance is general and intended for research planning only.

• Use context (general)

  • As a small molecule in a compound library, this material may be investigated as a biochemical probe or tool compound once its identity and purity are verified and literature on CAS 173429-83-9 / CID 15231941 is consulted.

• Experimental considerations

  • Confirm absence of assay-interfering behaviors such as intrinsic fluorescence, aggregation, or redox activity using standard counter-screens (e.g., detergent-sensitive readouts, redox indicator assays).
  • Establish solubility and stability under assay conditions (pH, ionic strength, presence of cofactors) prior to dose–response studies.

• Documentation

  • Cite compound identity by CAS and batch/lot in reports to ensure traceability. Record exact solvent composition and final DMSO% in biological assays.

No medical, therapeutic, or clinical claims are made. Any biological role must be determined empirically and/or from peer-reviewed literature for the exact substance corresponding to CAS 173429-83-9.

Buffer Applications

This product is a discrete small molecule and is not a conventional buffering agent. No pKa or buffering range is provided.

• Item-specific buffer use

  • Not specified for this item; refer to CoA/Spec Sheet.

• Practical note (general)

  • If the compound must be used in aqueous systems, prepare DMSO or MeCN stocks and dilute into the desired biological or analytical buffer, monitoring for precipitation. Maintain constant co-solvent percentage across control and dosed samples.

Green Alternatives

This product is a discrete small molecule rather than a process solvent or bulk reagent; therefore, “green replacement” considerations focus on handling and solution preparation rather than substituting the compound itself.

• Greener handling strategies (general)

  • Prepare concentrated stocks (e.g., 10–50 mM) to minimize solvent volume per experiment.
  • Favor water or aqueous buffers where chemistry/assay permits; otherwise, use MeCN or ethanol over chlorinated solvents for solution prep and cleaning.
  • Use miniaturized assays and high-throughput formats to reduce chemical footprint.

• Solvent selection hierarchy (general guidance)

  • Prefer: water > EtOH/MeOH (with caution) > MeCN > acetone > ethyl acetate > toluene > DMF/DMSO (as needed) > chlorinated solvents.

• Waste minimization

  • Combine compatible waste streams; employ LC–MS microflow or shorter columns to reduce mobile-phase use.

Because no item-specific solvent or stabilizer is indicated, there are no direct “alternative chemicals” to recommend for this listing. Optimize upstream/downstream processes to meet green-chemistry objectives.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item.

• Item-specific status

  • Regulatory/compendial listing: Not specified for this item; refer to CoA/Spec Sheet.
  • Intended use: For research use only (as provided). Not for human or veterinary use.

• Research/formulation context (general)

  • In pre-formulation research, small molecules are often assessed for solubility, stability, and compatibility with common excipients. If such studies are intended, characterize polymorph/solvate state and moisture content of the received lot.
  • For analytical development, this compound may serve as a reference standard in method qualification (e.g., HPLC/LC–MS), subject to purity and stability verification.

No therapeutic or clinical claims are made for this product.

Physical Properties

Item-specific specifications are not provided in this listing.

• Item-specific values

  • 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 point / Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
  • Density / Refractive index / pKa / logP: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.

• Practical guidance (general, for small molecules)

  • For analytical or screening use, begin with a 10–50 mM DMSO stock and check clarity after vortexing/brief sonication. If insoluble, try DMF or MeCN. For aqueous use, dilute DMSO stocks into buffer with vigorous mixing, keeping final DMSO ≤1–2% v/v when assay-compatible.
  • If crystallinity or polymorphism affects dissolution, gently warm (≤40 °C) and sonicate briefly; avoid prolonged heating unless stability is confirmed.
  • Determine empirical solubility by serial dilution and visual inspection, supplemented by UV/Vis or HPLC peak area linearity vs. concentration.

• Stability screening (general)

  • Assess stability vs. light, air, and pH by storing aliquots under different conditions and monitoring by LC–MS/HPLC for 24–72 h.

For authoritative physical-chemical data, consult the CoA/Spec Sheet or literature records keyed to CAS 173429-83-9 / CID 15231941.

Quality and Grades

• Item-specific grade/purity

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• Interpreting grade for small-molecule libraries (general)

  • Library/screening compounds are typically provided at ≥95% purity (HPLC/UPLC-UV or LC–MS) unless otherwise stated. Exact acceptance criteria (purity threshold, residual solvents, water content, identity confirmation) should be confirmed on the lot-specific CoA.
  • If low UV background is required (e.g., LC-UV quantitation), ensure the grade is compatible; some natural products have intrinsic chromophores that influence baseline absorbance.

• Verification and documentation

  • Request and retain the CoA and analytical traces (HPLC chromatogram, 1H NMR, HRMS). If you require specific impurity limits (e.g., residual solvents per ICH, metal content), communicate this prior to ordering.

• Stabilizers and additives

  • Stabilizer content: Not specified for this item; refer to CoA/Spec Sheet. If present, stabilizers may affect certain assays; account for them in controls.

• Fit-for-purpose guidance

  • For in vitro biochemical assays, ensure purity and counter-screen any known fluorescent or redox-active impurities.
  • For analytical reference use, confirm identity and purity against an independent reference where possible and determine response factors under your chromatographic conditions.

Reaction and Applications

Manufacturer application data are not provided for this item beyond “Research use only.” Without structural details in this listing, reaction-specific guidance cannot be given for this compound. The following outlines common laboratory applications for small molecules under similar catalog categories:

• Typical research uses (general)

  • Reference standard for analytical method development and validation (e.g., LC–MS quantitation, retention-time benchmarking).
  • Screening hit or tool compound in biochemical/phenotypic assays to probe pathways, subject to confirmed identity and purity.
  • Spike/recovery controls in bioanalytical matrices to assess extraction efficiency and matrix effects.

• If synthetic transformations are intended

  • Confirm functional-group profile via NMR/HRMS before planning derivatizations.
  • Run compatibility micro-reactions (e.g., with mild bases/nucleophiles) to survey stability.

• Practical notes

  • Establish a validated dilution protocol to avoid precipitation when transitioning from organic stock to aqueous systems.
  • Implement orthogonal stability-indicating assays to track degradation during experiments (light, oxygen, pH).

For compound-specific reaction chemistry or biological activity, consult primary literature keyed to CAS 173429-83-9 or CID 15231941, and confirm alignment with your received lot via spectral data.

Reaction Conditions

No compound-specific reaction conditions are available in this listing. Without functional-group information, prescriptive conditions would be speculative.

• General best practices if chemical transformations are planned

  • Begin with microscale condition screens (solvent, base/acid, temperature) and monitor by LC–MS for mass balance and degradants.
  • Evaluate sensitivity to light and oxygen; use amber glassware and inert gas sparging if needed.
  • Establish quench and workup procedures that preserve the analyte (e.g., buffered quench, minimal exposure to strong acids/bases if instability is observed).

• Analytical follow-up

  • Employ stability-indicating HPLC with diode-array or MS detection to track reaction progress and byproduct formation.

For detailed, literature-derived conditions, consult peer-reviewed sources specific to CAS 173429-83-9 after confirming the received lot’s identity.

Safety and Handling

• Item-specific hazard data

  • GHS Classification: Not specified for this item; refer to SDS.
  • Signal word / Pictograms / H-statements: Not specified for this item; refer to SDS.

• General laboratory precautions (research use only)

  • Handle in a fume hood with standard PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and contact with skin/eyes.
  • Prevent contamination of work areas; use weigh boats and anti-static measures for fine powders.

• Storage incompatibilities (general)

  • Until specific data are known, segregate from strong oxidizers and strong acids/bases. Keep container tightly closed to limit moisture uptake and volatilization of any residual solvents.

• First-aid overview (general)

  • Skin/eye contact: Rinse with water for ≥15 min; remove contaminated clothing. Inhalation: Move to fresh air. Ingestion: Rinse mouth; seek medical advice. Always follow institutional protocols.

• Spill and disposal (general)

  • For small spills, absorb with inert material and place in chemical waste. Dispose according to local regulations and your EHS guidance.

Always consult the product-specific Safety Data Sheet (SDS) for authoritative and complete hazard, handling, and emergency information.

Solvent Selection

Item-specific solubility is not provided. The following is general guidance for handling small, hydrophobic-to-moderately polar research compounds.

• Polarity and miscibility (general)

  • Start with polar aprotic solvents: DMSO ≥ DMF > MeCN > acetone. Many small molecules form clear solutions at 10–50 mM in DMSO.
  • For aqueous assays, prepare a concentrated DMSO stock and dilute into buffer with vigorous mixing; add DMSO stock last to minimize local supersaturation.

• Co-solvent strategies

  • If precipitation occurs upon aqueous dilution, include 0.1–1% co-solvent (DMSO, MeCN) or add solubilizing excipients (0.01–0.05% polysorbate 80, 1–5 mM cyclodextrin) as assay-permitted.

• Comparative considerations

  • DMSO: highest solvency, broad assay compatibility (watch thiol- and redox-sensitive systems).
  • DMF: strong solvency; verify assay tolerance and amide reactivity concerns.
  • MeCN: volatile, LC–MS friendly; moderate solvency.
  • Alcohols (MeOH/EtOH): useful as secondary solvents but may affect enzyme activity.

• Practical tips

  • Filter solutions (0.22 µm PTFE) when feasible to remove particulates.
  • Confirm solution stability by LC at T0 and after storage at intended conditions.

Refer to the CoA/Spec Sheet for any lot-specific solubility guidance if available.

Storage and Reconstitution

• Item-specific storage

  • Storage conditions: Room temperature (as provided in Product Data). Keep tightly closed in the original container.
  • Shipped in: Not specified for this item; refer to CoA/Spec Sheet.

• General storage guidance for small molecules

  • Protect from excess heat, moisture, and light. If the compound is light-sensitive (unknown here), use amber vials and minimize exposure.
  • For long-term retention of analytical integrity, consider storing aliquots in sealed vials under inert gas, even if room-temperature storage is acceptable.

• Reconstitution (general)

  • Prepare a concentrated stock in DMSO (10–50 mM) or another suitable solvent validated for your application. Vortex and briefly sonicate to aid dissolution. Filter if particulate remains.
  • For aqueous use, dilute the organic stock slowly into buffer with thorough mixing to avoid precipitation. Use freshly prepared solutions when possible.

• Freeze–thaw guidance

  • If frozen aliquots are prepared, avoid repeated freeze–thaw cycles; thaw at room temperature and mix before use.

Always consult the lot-specific CoA and SDS for any additional storage, stability, or reconstitution instructions unique to this item.

Structure and Identity

Brief overview: This catalog entry corresponds to a discrete small molecule in Aladdin’s small-molecule/compound library. Only limited structure identifiers are provided in the Product Data for this specific SKU.

• Item-specific identifiers (from Product Data)

  • Product Name: Ficusin A (SKU: F956766)
  • CAS: 173429-83-9
  • PubChem CID: 15231941
  • InChIKey: 207602 (as provided)
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • 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 features (descriptive)

  • A detailed 2D/3D structural description cannot be provided because the SMILES/InChI and exact functional groups are not supplied in this listing. Consult the CoA/SDS or authoritative databases keyed by CAS 173429-83-9 or CID 15231941 for the definitive structure.

• Notes on nomenclature (general)

  • The trivial name “Ficusin A” is used in natural-products literature for a defined small molecule isolated/synthesized for research. However, trivial names can vary by source; always confirm identity using CAS or a spectral comparison (1H/13C NMR, HRMS, IR).

• Identity verification recommendations (general best practice)

  • Cross-verify the lot-specific identity with NMR and accurate mass when you receive material for structure-sensitive applications.
  • Use orthogonal methods (LC–MS retention time vs. standard, UV/Vis where applicable) to confirm identity in complex matrices.

Synthetic Utility

Compound-specific functional groups and reactivity are not provided in this listing, preventing detailed synthetic planning notes. If derivatization or analogue synthesis is intended, first establish the exact structure and functionalities from CoA/SDS and literature (CAS 173429-83-9 / CID 15231941).

• General guidance for small-molecule derivatization

  • Perform scouting reactions on sub-milligram scale to assess stability to acid/base, nucleophiles, oxidants, and reductants.
  • Use inert atmosphere and anhydrous conditions until sensitivity to air/moisture is ruled out.
  • Track reactions with orthogonal analytics (TLC with multiple stains, LC–MS, and NMR) to detect minor pathways.

• Purification

  • Plan for flash chromatography using gradient elution; confirm that the compound is stable to silica/alumina. For sensitive compounds, consider neutral alumina or reverse-phase prep-HPLC.

• Documentation

  • Archive spectra (1H/13C NMR, HRMS) and chromatograms for both starting material and products to assure traceability.

Consult primary literature associated with this exact CAS for functional group–specific synthetic opportunities and named reactions, once structural details are confirmed.

Target Specificity

Not applicable. This product is a small molecule and not an antibody or biologic. No target, epitope, species reactivity, clone, or isotype information is provided or relevant for this listing.