Muricarpone B - ≥85%(LC/MS-UV) , CAS No.886226-15-9

CAS: 886226-15-9 Cat. No.: M463118 분자량: 330.37

Synonyms

1,7-bis(3,4-dihydroxyphenyl)heptan-3-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Description

Natural product derived from plant source.

Specifications

동의어

1,7-bis(3,4-dihydroxyphenyl)heptan-3-one

사양 및 순도

≥85%(LC/MS-UV)

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: O=C(CCC1=CC(O)=C(C=C1)O)CCCCC2=CC=C(O)C(O)=C2
• InChIKey: UHRUXUCWHIGENP-UHFFFAOYSA-N
• INCHI: 1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2
• 분자량: 330.37
• Reaxy-Rn: 10293987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10293987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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

화학 및 물리적 특성

• 용해성: DMSO: 1mg/mL
• 발화점(°F): Not applicable
• 발화점(°C): Not applicable

Application Protocols

No tested application protocols are provided for this item. The following general procedures are commonly used for small-molecule library members; adjust to your system and consult the SDS/CoA.

Example workflow for preparing assay stocks (general):

• Allow vial to equilibrate to room temperature in a desiccator before opening to avoid condensation.
• Accurately weigh 1–5 mg into an amber microvial.
• Add dry DMSO to achieve a 10–50 mM stock. Vortex and sonicate briefly. If undissolved, gently warm (≤40°C) and repeat mixing.
• Optionally sterile-filter through a 0.22 µm PTFE syringe filter for cell-based assay compatibility (research use only).
• Aliquot to single-use portions, flush headspace with inert gas (optional), and store at −20°C or below. Record exact concentration and solvent.

Analytical method sketch (general):

• UPLC: 2.1×50 mm, 1.7 µm C18; mobile A: water + 0.1% formic acid; mobile B: acetonitrile + 0.1% formic acid; gradient 5→95% B over 5 min; 0.4 mL/min; PDA 210–400 nm; MS in ESI±. Adjust as needed.

Note: These are generic, literature-informed protocols and are not item-specific specifications.

Biological Roles

No biological function, pathway association, or target information is provided in the Product Data for Muricarpone B. As a small molecule within a compound library, it may be used to explore structure–activity relationships and chemical biology hypotheses; however, no claims are made for this specific item.

General considerations for natural-product-like small molecules:

• Potential interactions: Many plant metabolites possess polyphenolic or conjugated motifs that can engage proteins through hydrogen bonding, π–π interactions, or hydrophobic contacts. For this item, such features are not confirmed; verify structure before interpreting results.
• Assay mindfulness: Polyphenolic compounds (if present) can act as redox-active or aggregation-prone species, occasionally producing assay interference. Employ counterscreens (e.g., detergent controls, redox probes) and orthogonal methods (SPR/MST/ITC) to validate positives.
• ADME profiling (research context only): If pursuing early characterization, determine solubility versus pH, microsomal stability, and basic permeability proxies (PAMPA/MDCK). These are general research workflows and are not specifications or claims for this item.

Reminder: For research use only. No medical, diagnostic, or therapeutic use is stated or implied.

Buffer Applications

Muricarpone B is a small organic compound and is not a buffering agent. No buffer system or pKa data are provided in the Product Data.

• Not typically used to prepare buffers or control pH.
• For assay work, use standard biological buffers (e.g., PBS, HEPES, Tris) and dissolve Muricarpone B in a suitable co-solvent (commonly DMSO) before dilution into the buffer. Keep final organic co-solvent within assay-compatible limits.

pKa and buffering ranges: Not specified for this item; refer to CoA/Spec Sheet if available.

Green Alternatives

Because no specific solvent or process conditions are mandated for Muricarpone B, “green” choices primarily concern the solvents you select for dissolution, purification, and analysis. Below is general guidance to reduce environmental impact while maintaining performance.

• Dissolution for stocks:

  • Greener option: Ethanol (biobased) can replace acetonitrile or dichloromethane for preliminary dissolutions when compatible with assays. Tradeoff: Higher polarity than many hydrophobes tolerate; solubility may be limited.
  • Benchmark: DMSO is effective but has aquatic toxicity concerns; minimize volumes and ensure proper waste handling.

• Chromatography (analytical/preparative):

  • Greener mobile phases: Water/ethanol or water/isopropanol blends can substitute for water/acetonitrile or water/methanol in RP-LC, if resolution allows. Tradeoff: Higher viscosity (backpressure) and altered selectivity.
  • Supercritical CO2 (SFC): Reduces organic solvent use for chiral or nonpolar separations. Tradeoff: Instrument access and method development time.

• Workup/purification:

  • Prefer ethyl acetate, isopropanol, or 2-MeTHF over chlorinated solvents where feasible. Tradeoffs: Solubility/selectivity differences may require optimization.

• Energy and materials:

  • Use room-temperature processes where possible, high-efficiency columns, and solvent-recycling systems. Adopt small-scale screening to minimize waste before scale-up.

Note: These are general, literature-informed practices and not item-specific requirements.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation use is specified for this item. Muricarpone B is supplied strictly for research use only.

General notes (non-clinical, non-therapeutic):

• If formulation-like studies are performed in a research setting (e.g., solubility/permeation experiments), select vehicles compatible with your test system (e.g., DMSO stock diluted into aqueous buffer, or cosolvent systems such as PEG400/water/ethanol). These are generic practices and not recommendations for human or veterinary use.
• No claims regarding safety, efficacy, dosage, or therapeutic application are made or implied.

Regulatory reminder:

• Not intended for use in humans or animals. Not a GMP/pharmaceutical grade product unless explicitly stated on the CoA (not specified for this item).

Physical Properties

Only limited, item-specific physical data are provided for this catalog entry. Do not treat any non-listed value as a specification.

Item-specific (from Product Data):

• 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.

Commonly requested properties (not provided for this item):

• Melting point, boiling point, density, refractive index, UV/Vis λmax, logP/logD, pKa, water solubility: Not specified for this item; refer to CoA/Spec Sheet.

Guidance for working without published properties (general):

• Solubility screening: Test small aliquots (0.5–2 mg) in DMSO, MeOH, EtOH, ACN, DMF, and PBS (with/without 0.5–2% co-solvent). Begin at 10 mg/mL in organics; serially dilute.
• UV detection: Many plant-derived small molecules show UV absorbance between 210–280 nm; perform a quick scan (200–400 nm) to find a monitoring wavelength for HPLC. Do not treat observed λmax as a specification.
• Thermal behavior: For unknown solids, begin handling at ambient temperature and avoid prolonged heating until a melting range is established by DSC or capillary MP.
• Hygroscopicity/photolability: Natural products may be light/air sensitive. Minimize light exposure and air contact pending confirmation from your lot’s CoA/SDS.

Quality and Grades

Grade/purity information is not specified for this item in the Product Data. For lot-specific details, refer to the CoA/Spec Sheet.

Interpreting common grades (general guidance):

• Research grade: Suitable for discovery chemistry, screening, and method development; impurities may be present. Purity typically reported by HPLC/UPLC area % with the method detailed on the CoA.
• Analytical/HPLC grade (if applicable): Emphasis on low UV background and well-characterized impurity profile; supports quantitative analytical work.
• Natural product isolate vs. synthetic: The CoA should indicate source, purification method, and residual solvents per ICH Q3C. Neither is specified here.

What to expect from Aladdin Scientific documentation:

• Identity confirmation: NMR (1H/13C), HRMS, and chromatographic purity for each lot.
• Reporting conventions: Any stabilizers, residual solvents, or counter-ions will be listed if present. None are specified in the Product Data for this item.

Recommendations when grade is unspecified:

• If using in SAR or bioassays, independently confirm purity under at least two orthogonal chromatographic methods (e.g., reversed-phase and HILIC) and verify mass by HRMS.
• If your application demands trace-metal or residual-solvent limits, contact us for an extended specification. Any unlisted numeric limits (e.g., water content, metal limits, UV cutoff) are Not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

Manufacturer applications are not specified for this item. Muricarpone B is offered within a small-molecule/compound library context; accordingly, the principal uses are in analytical characterization, method development, and screening workflows. No specific reactivity or reaction role is provided in the Product Data.

Typical research applications for library natural products (general):

• Reference standard: Establish retention time and MS/MS fragmentation fingerprints for metabolomics or dereplication workflows. Build spectral libraries by collecting DDA/PRM data.
• Assay screening: Prepare DMSO stocks for biochemical or biophysical assays (e.g., thermal shift, SPR, MST) to identify preliminary binding interactions. Keep final DMSO within assay limits.
• Stability studies: Evaluate stability vs. pH, light, and temperature to inform storage and handling. Use UPLC-PDA-MS to track degradation.

If synthetic transformations are planned (general guidance):

• Without a disclosed structure, do not assume functional group chemistry. First, acquire 1H/13C NMR, HSQC/HMBC, and HRMS. If phenolic OH groups are present (common in some plant metabolites), O-alkylation/acylation may be feasible; if conjugated carbonyls exist, Michael additions or reductions may apply. These are hypothetical and must be confirmed for your lot.

Documentation:

• Capture method details (solvent, concentration, temperature, time) and chromatographic conditions used. This accelerates troubleshooting and reproducibility across campaigns.

Reaction Conditions

No reaction conditions are specified for Muricarpone B in the Product Data. Without a disclosed structure, it is not appropriate to prescribe named-reaction conditions or expected yields.

General experimental planning (when structure is known):

• Solvents: Choose based on functional groups—aprotic polar (DMF/DMSO/ACN) for polar transformations; nonpolar/aprotic (toluene, DCM, 2-MeTHF) for hydrophobic scaffolds. Green substitutions (EtOAc, CPME, 2-MeTHF) may be viable.
• Temperatures: Start at ambient; escalate cautiously while monitoring by TLC/UPLC. Many natural products are heat- or acid/base-labile.
• Catalysts/reagents: Selectivity often benefits from mild Lewis acids, organocatalysts, or photocatalysis when sensitive motifs are present. Confirm compatibility experimentally.
• Workup: Quench gently; avoid strong bases/acids if hydrolysis/polymerization risks exist. Use buffered aqueous phases and minimal exposure to air/light if instability is suspected.

Literature guidance values (not specific to this item):

• None provided; consult primary literature once Muricarpone B’s structure has been verified for your lot.

Safety and Handling

Authoritative safety information is provided in the SDS accompanying your lot. The Product Data for this item does not list GHS elements.

Item-specific hazard listings:

• GHS classification: Not specified for this item; refer to SDS.
• Signal word, pictograms, H/P statements: Not specified for this item; refer to SDS.

General laboratory precautions for small-molecule natural products:

• PPE: Wear lab coat, nitrile gloves, and splash goggles. Use a certified chemical fume hood for weighing, dissolving, and transfers.
• Inhalation/ingestion/skin contact: Avoid dust/aerosol formation; do not pipette by mouth. Wash thoroughly after handling.
• Incompatibilities: Until functional groups are known, store away from strong oxidizers/reducers, strong acids/bases, and reactive metals. Keep separate from peroxides and halogenating agents as a precaution.
• Photolability: Protect from light (amber vials/foil) unless data confirm photostability.
• First aid (overview; defer to SDS): If inhaled—move to fresh air; if on skin—wash with soap/water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth. Seek medical attention if symptoms occur.
• Spill response: Avoid dust; collect with inert absorbent, place in chemical waste. Decontaminate area with suitable solvent compatible with your lab’s waste procedures.

Waste disposal:

• Dispose of solutions/solids as organic chemical waste per institutional and local regulations. Do not release to drains.

Note: No medical or clinical uses are implied; for research use only.

Solvent Selection

No item-specific solubility profile is provided. The following guidance reflects common practice for hydrophobic natural products and small molecules; confirm empirically for your lot.

Typical primary solvents for stock solutions:

• DMSO: First-line for screening libraries; aim for 10–50 mM stocks. Warm gently (≤40°C) and vortex/sonicate to dissolve. Filter through 0.22 µm if needed.
• Methanol or ethanol: Useful for analytical injections and intermediate stocks; mixability with aqueous buffers for final assay solutions.
• Acetonitrile: Preferred for LC compatibility and gradient elution; often improves recovery from vials and plastics.

Co-solvent and vehicle strategies:

• For aqueous assays, prepare concentrated DMSO stocks and dilute into buffer keeping final DMSO at 0.1–1% v/v (assay-dependent). Add nonionic surfactant (e.g., 0.01–0.05% Tween-80) if precipitation occurs, subject to assay tolerance.
• For particularly lipophilic compounds, consider PEG400, propylene glycol, or cyclodextrin inclusion complexes (analytical/preparative contexts; verify assay compatibility).

Analytical solvent choice:

• Reversed-phase LC usually employs water + 0.05–0.1% acid modifier (FA/TFA) with acetonitrile or methanol. Screen both organic modifiers to optimize peak shape/retention.

Notes:

• Avoid highly basic aqueous media until functional groups are known (possible base-labile motifs in natural products). Always record the exact solvent composition used for repeatability.

Storage and Reconstitution

Item-specific storage/shipping:

• Storage conditions: Store at −20°C (from Product Data).
• Shipped in: Ice chest + ice pads (from Product Data) to maintain a cold chain during transit.

General best practices for this product class:

• Protection: Store in an amber, tightly sealed vial under dry conditions. Consider inert gas backfill (N2/Ar) if the compound proves air/light sensitive per your stability checks.
• Avoid freeze–thaw: Prepare single-use aliquots of solid (if practicable) or concentrated solutions to minimize repeated temperature cycling.

Reconstitution (general guidance; not a specification):

• Solvent: Begin with anhydrous DMSO to prepare a 10–50 mM stock. If DMSO is unsuitable for your assay, test MeOH, EtOH, or ACN. Document final solvent and concentration.
• Thawing: Warm frozen solutions to room temperature before opening to prevent moisture ingress/precipitation. Mix thoroughly and inspect for particulates; filter if necessary through 0.22 µm PTFE.
• Stability check: Verify integrity by LC–MS or HPLC at first use and after defined storage intervals. Discard if significant degradation or precipitation is observed.

Unspecified parameters:

• Purity, presence of stabilizers, water content, residual solvents, and exact solubility: Not specified for this item; refer to CoA/Spec Sheet.

Research Use Note: For research use only.

Structure and Identity

Muricarpone B is listed in our small-molecule/compound library collection. The specific structural identifiers for this catalog item are not provided in the Product Data.

• Chemical name: Muricarpone B (trivial/natural-product name)
• CAS: 886226-15-9
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet. (Product Data field shows an internal placeholder and not a valid InChIKey)
• 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 (general guidance):

• Muricarpone-type names typically denote plant-derived polyphenolic or polyketide-like natural products. However, without the explicit structure, the presence/absence of phenolic OH, lactone, or prenyl substituents cannot be asserted for this specific item. Always consult the CoA/SDS provided with your lot for definitive identifiers.

2D structure description:

• Not available in the provided Product Data. If you require structural confirmation, request spectral data (1H/13C NMR, HRMS) and a structure file (SDF/MOL) from Aladdin Scientific for your lot.

Identity confirmation recommendations (general):

• Verify by HRMS (exact mass), 1H/13C NMR in an appropriate deuterated solvent, and, where relevant, HPLC/UPLC purity profiling under at least two orthogonal conditions.
• If chirality is suspected from literature, consider optical rotation and/or chiral HPLC; none is specified for this item.

Synthetic Utility

The Product Data do not disclose the structure of Muricarpone B; therefore, specific synthetic transformations or building-block roles cannot be assigned for this item.

General guidance if you plan derivatization after confirming structure:

• Phenolic or enolic OH (if present): Protecting groups (e.g., benzyl, silyl), O-acylation/alkylation, or ether formation to modulate polarity and stability.
• Conjugated carbonyls (if present): Selective reductions (NaBH4, DIBAL-H), Michael additions, or oxime/hydrazone formation for probe synthesis.
• Prenyl/isoprenyl substituents (if present): Hydroboration–oxidation, epoxidation, or cross-coupling after halogenation for SAR expansion.

Analytical support:

• Prior to any synthesis, fully assign the structure by 2D NMR (COSY, HSQC, HMBC, NOESY), HRMS, and, where needed, derivatization followed by LC–MS to verify site selectivity. These are literature-informed strategies, not item-specific specifications.

If the compound is intended only as a screening standard, synthetic utility may be minimal; focus on stability, dissolution, and orthogonal analytical confirmation.

Target Specificity

Target/biomolecular specificity is not provided for this item.

• Antigen/epitope, species reactivity, clone/isotype: Not applicable—this product is a small molecule, not an antibody or protein reagent.
• Any claims of selectivity or potency would require validated assay data; none are supplied in the Product Data for this item.

For researchers evaluating potential targets (general guidance):

• Employ orthogonal binding/engagement methods (e.g., DSF, SPR/MST, CETSA) and chemoproteomics where appropriate. Control for aggregation and redox activity to avoid false positives.