This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
External Descriptors
Not available
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.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht
754.700 g/mol
XLogP3
-1.700
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
19
Rotatable Bond Count
9
Exact Mass
754.232 Da
Monoisotopic Mass
754.232 Da
Topological Polar Surface Area
293.000 Ų
Heavy Atom Count
53
Formal Charge
0
Complexity
1280.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
15
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
Lösungsrechner
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Application Protocols
Tested applications and recommended conditions: Not specified for this item.
General recommendations for small-molecule screening
Prepare fresh stocks in DMSO (typical 10–50 mM) after confirming solubility; store aliquots to avoid freeze–thaw. Dilute into assay buffer keeping final DMSO ≤0.1–1.0% v/v depending on assay tolerance.
Include vehicle controls (matching DMSO), and run serial dilutions (e.g., 10-point, 1:3) for concentration–response curves.
Incorporate orthogonal and counterscreens to rule out assay artifacts.
Document lot number, stock concentration, and preparation date in electronic lab notebooks (ELNs).
Biological Roles
Item-specific biological function: Not specified for this item; no validated biological target or pathway has been provided in the Product Data.
General guidance
When using unannotated small molecules in biological assays, treat them as chemical probes of unknown specificity. Perform orthogonal counterscreens to detect assay interference (e.g., redox cycling, fluorescence quenching, aggregation).
Assess basic ADME-relevant properties experimentally where necessary (e.g., aqueous solubility at pH 2/7.4, stability in buffer, microsomal stability) only after the structure is confirmed and safety is reviewed.
Consider Pan-Assay Interference Compounds (PAINS) and aggregator filters during hit triage; verify activity with concentration–response curves and orthogonal assay formats.
Buffer Applications
Not typically applicable. Catharticin is provided as a small molecule for research/screening and is not a buffering agent.
Practical note
If solutions are prepared for biological assays, use established buffer systems (e.g., PBS, HEPES, Tris) validated for your assay. Adjust ionic strength and pH independently of the compound. Confirm the compound’s solubility and stability in the chosen buffer before use.
Green Alternatives
Without confirmed structure or defined process use, green chemistry guidance focuses on general handling and purification.
Solvent selection principles (general)
Prefer greener, lower-toxicity solvents where compatible: water > ethanol/IPA/2-propanol > ethyl acetate/2-MeTHF/MTBE > acetonitrile/acetone > dichloromethane/DMF/DMSO.
For extractions, consider EtOAc or 2-MeTHF instead of DCM/CHCl3 when partitioning behavior allows.
For chromatography, use heptane over hexane where feasible; minimize halogenated solvents. Recycle solvents where infrastructure exists.
Workup and energy efficiency
Employ microscale reactions/screening to reduce solvent volumes.
Favor ambient-temperature operations; use efficient evaporation (rotary + vacuum + appropriate bump traps) and avoid unnecessary azeotroping cycles.
Trade-offs
High-boiling polar aprotics (DMF/DMSO/NMP) often have favorable solvency but carry EHS drawbacks; contain and minimize volumes, and consider safer surrogates (Cyrene for some DMF roles; propylene carbonate in select cases) if compatible.
Documentation
Record solvent usage and wastes to enable solvent swap optimization in future runs.
Pharmaceutical Uses
Item-specific pharmacopeial/excipient status: Not specified for this item; refer to CoA/Spec Sheet.
General remarks (non-clinical)
This catalog item is intended for research use only. No therapeutic, diagnostic, or clinical application is claimed or supported.
In pre-formulation research contexts, small molecules of unknown or emerging provenance may be evaluated for solubility class, salt formation feasibility (if ionizable), and stability profiles; such activities should follow internal safety and governance reviews after structural confirmation.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
Solubility, logP/logD, pKa, refractive index, density, melting/boiling point: Not specified for this item; refer to CoA/Spec Sheet.
Literature/computed values
No reliable, consensus literature constants can be reported here without a confirmed structure for this specific catalog entry. Any values circulating under the name “catharticin” may not correspond to CAS 39723-40-5.
Practical guidance (general)
Solubility screening (small-scale): Test in DMSO, MeOH, EtOH, ACN, acetone, EtOAc, IPA, water, PBS, and relevant assay buffers. Begin at 1–10 mg/mL, sonicate 5–10 min, and visually inspect; quantify by HPLC/UPLC if needed.
If solid: Perform a capillary melting point determination to benchmark material consistency between lots.
Hygroscopicity/photolability are unknown; evaluate by tracking mass change under ambient exposure and by storing light/dark splits.
For stability indication, run a short isothermal stress study (e.g., 40 °C, 60 °C; air vs. N2) with periodic HPLC to identify degradation liabilities before long assays.
Quality and Grades
Item-specific
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Context on common grades (general information)
Research/Screening grade small molecules are typically suitable for biochemical and cell-based assays but may not have full trace metal or residual solvent specifications.
Analytical (AR) or HPLC grade refers to reagents controlled for low non-volatile residues and UV background, valuable for analytical workflows.
Pharmacopoeial grades (USP/EP/JP) include compendial monographs, identity, purity, and impurity controls—typically not applicable unless explicitly stated.
What to expect/request for this item
CoA should disclose identification (e.g., NMR/HRMS), purity method (HPLC/GC), assay %, and residual solvents/water if measured.
If your application is LC-MS–sensitive or biological screening, request data on: HPLC purity trace, residual solvents, water (KF), and stability notes.
If chiral/isomeric forms are plausible from the structure reported on your CoA, clarify whether the material is racemic, enantiopure, or a defined diastereomeric ratio.
Reaction and Applications
Manufacturer Applications (from catalog)
Not specified for this item.
Research usage context (general for small-molecule libraries)
Catharticin (as supplied in a small-molecule and compound library category) is typically used for exploratory screening (biochemical, cell-based phenotypic, or target-based assays) and SAR hypothesis generation.
Prior to biological or analytical deployment, confirm identity and purity by 1–2 orthogonal methods (e.g., 1H NMR and LC-HRMS). Archive spectra with lot numbers for data integrity.
Synthetic/derivatization considerations
Without a verified structure, synthetic transformations cannot be prescribed. Once the structure is confirmed, map functional handles (e.g., phenols, amines, acids) to late-stage diversification tactics (acylation, alkylation, Suzuki/SNAr, amide couplings).
For analog generation, consider parallel synthesis with micro-scale purification (96-well SPE or plate-based RP-HPLC) to support rapid SAR.
Analytical applications
Establish a stability-indicating LC method (RP-C18, gradient ACN/H2O with 0.1% FA, UV 210–350 nm and MS detection) to monitor integrity under assay conditions.
Reaction Conditions
Item-specific conditions cannot be provided without a verified structure and functional-group map for catharticin.
General guidance (if derivatization or analog synthesis is planned post-structure confirmation)
Protecting groups: TBS/TBDMS for alcohols; Boc/CBZ/Fmoc for amines; temporary acetals/ketals for carbonyl protection.
Conditions scouting: micro-scale reactions (0.01–0.1 mmol), DoE or HTE plates, rapid LC tracking, and crude NMR to refine solvent/base/temperature.
Purification: Normal- or reversed-phase flash/RP-HPLC with volatile buffers (formic/ammonium acetate) if MS analysis is anticipated.
Stability considerations
Screen sensitivity to acid/base, redox, light, and heat in parallel to avoid decomposition during synthesis or storage.
Safety and Handling
GHS classification and hazard statements
Signal word: Not specified for this item; refer to SDS.
H-statements/Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (professional guidance; defer to SDS as authoritative)
Handle in a fume hood with appropriate PPE: lab coat, safety glasses, and chemically resistant gloves (e.g., nitrile). Avoid inhalation of dust/aerosols and skin/eye contact.
Unknown toxicological profile: treat as potentially harmful. Avoid ingestion and environmental release. Use secondary containment for solutions.
If volatility or dusting is observed, minimize aerosol generation; consider weighing in a ventilated balance enclosure.
First-aid overview (non-exhaustive; see SDS)
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin/eye contact: Rinse with water for at least 15 minutes; remove contaminated clothing; seek medical advice if irritation continues.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Incompatibilities and reactivity
Specific incompatibilities are not known for this item. Until defined, avoid strong oxidizers/reducers, strong acids/bases, and reactive metals. Do not heat to decomposition without ventilation and monitoring.
Waste disposal
Dispose of as organic laboratory chemical waste per institutional and local regulations. Collect halogenated vs non-halogenated streams separately if applicable.
Solvent Selection
Item-specific solubility/miscibility: Not specified for this item; refer to CoA/Spec Sheet.
General strategy for unknown small molecules
Primary stock solvent for screening libraries: anhydrous DMSO (frequently compatible up to 10–50 mM). Validate solubility visually and by LC.
Solubility panel to map behavior: water, PBS (pH 7.4), DMSO, DMF, MeOH, EtOH, ACN, IPA, acetone, EtOAc, and 2-MeTHF. Consider co-solvent systems (e.g., DMSO 1–5% in buffer) and pH-adjusted aqueous media if ionizable groups are later confirmed.
For preparative handling/purification, select eluents based on TLC scouting across normal-phase (hexanes/EtOAc, DCM/MeOH) and reversed-phase (MeOH/H2O, ACN/H2O) with additives (0.1% FA/NH4OH) only after structure is known.
Practical notes
Filter stocks (0.22 µm PTFE for organic, PES for aqueous) to reduce particulates.
Avoid repeated freeze–thaw of DMSO stocks; aliquot as needed.
If the compound shows limited solubility, employ gentle warming (≤40 °C) and sonication; avoid harsh heating that may induce degradation.
Storage and Reconstitution
Item-specific
Storage Conditions: Room temperature (per Product Data).
Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
General storage guidance
Store tightly capped, in a dry place, protected from light until specific photostability is known. Use desiccant if hygroscopicity is suspected. Segregate from incompatible chemicals per SDS once available.
For long-term integrity, consider cool, dry storage (e.g., 15–25 °C) and maintain inventory with receipt/opened dates and lot tracking.
Reconstitution (typical practice for small-molecule libraries; verify experimentally)
Start with anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM) after confirming solubility. If aqueous solubility allows, prepare buffered stocks at the target pH.
Filter sterilize assay stocks if sterility is required (0.22 µm). Aliquot and store at –20 °C to minimize freeze–thaw; thaw at ambient temperature and vortex/sonicate gently to fully dissolve.
Label aliquots with compound ID, concentration, solvent, and date. Periodically re-check concentration by UV or LC if stability is uncertain.
Research Use Note: For research use only.
Structure and Identity
Item-specific (from Product Data)
CAS: 39723-40-5
Product Name: Catharticin (common name)
SKU: C941140
InChIKey: 225923 (as provided; format appears non-standard — verify against CoA/SDS)
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.
Notes on identity and nomenclature
“Catharticin” has been used variably in the literature to denote different plant-derived constituents. Please confirm the exact structure for this catalog entry using the certificate of analysis (CoA) and SDS before planning experiments.
If available, confirm with orthogonal identity tests (1H/13C NMR, HRMS, HPLC/UPLC purity).
Structural description
A definitive 2D/functional-group description cannot be given without a verified structure. Do not assume a particular scaffold (e.g., aglycone, glycoside, or alkaloid) from the common name alone.
Best practice
Match CAS (39723-40-5) and supplier lot number to your records.
Record spectral fingerprints (NMR, MS, IR) on receipt for traceability.
Synthetic Utility
Item-specific reactivity and functional groups: Not specified for this item; structure confirmation is required before any synthetic planning.
General strategy (once structure is known)
Map the functional landscape: heteroatom nucleophiles (–OH, –NH, –SH), electrophiles (acid chlorides, activated esters), π-systems amenable to cross-coupling (aryl/vinyl halides/triflates), and handles for C–H activation.
If polyphenolic or glycosidic motifs are present, anticipate protective-group strategy (e.g., silyl ethers, acetates, benzyl groups) and chemoselective coupling.
For lead-optimization campaigns, design exit vectors and introduce solubility-enhancing motifs (tertiary amines, heteroaromatics) while tracking permeability and clearance.
Analytical control
Use LC-HRMS and quantitative NMR (qNMR) to track reaction mass balance and purity; integrate stability-indicating methods to avoid artifact formation.
Target Specificity
Item-specific target/epitope/assay specificity: Not specified for this item; no biological target data provided.
Guidance
If used as a chemical probe, independently verify target engagement using orthogonal methods (e.g., CETSA, DARTS, SPR, ITC) after confirming compound identity and purity.
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