Hythiemoside B - ≥95% , CAS No.853267-90-0

CAS: 853267-90-0 Cat. No.: H946574 PubChem CID: 11203296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(=O)OC(CO)C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C
• IUPAC Name: [(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
• InChIKey: POOFTLXTGZSZGA-AUNXJCHXSA-N
• INCHI: 1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1
• Isomeri SMILES: CC(=O)O[C@@H](CO)[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C
• PubChem CID: 11203296
• Termini MeSH: hythiemoside B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: Diterpenoids Hydrophenanthrenes Hexoses O-glycosyl compounds Oxanes Secondary alcohols Carboxylic acid esters Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Abietane diterpenoid - Diterpenoid - Pimarane diterpenoid - Phenanthrene - Hydrophenanthrene - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Monosaccharide - Carboxylic acid ester - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Primary alcohol - Alcohol - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 526.700 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 526.314 Da
• Monoisotopic Mass: 526.314 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 874.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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 tested application protocols (e.g., WB, IHC, IF, FC, enzymatic assays) are provided for this product.

• General small-molecule handling protocols (for reference only)
  • Stock solution: Prepare at 10–50 mM in DMSO (or another verified solvent); vortex and sonicate as needed. Record exact concentration gravimetrically or by qNMR if high accuracy is required.
  • Working solutions: Dilute into assay buffer/media to desired concentration, keeping final co-solvent low (≤0.1–1% v/v). Inspect for precipitation; if present, adjust solvent composition or concentration.
  • Stability tracking: Store working solutions on ice and use within a defined window (e.g., same day) until stability is established by LC–MS/UPLC.
  • Documentation: Note lot number, preparation date, solvent, and conditions on each vial; link to chromatographic method files for traceability.

For any specific bioassay or analytical method, develop and validate conditions empirically, as no item-specific protocols are provided.

Biological Roles

• Item-specific (Product Data)

  • No biological role/function information is provided. The product is designated for research use only.

• General considerations for small molecules in biological research

  • As a test article, a compound may be explored for binding interactions, enzyme modulation, or phenotypic effects. However, without a confirmed structure and peer-reviewed data, no biological function can be inferred here.
  • If Hythiemoside B is a natural product or glycoside (name suggests this possibility but is unconfirmed), potential roles could include interactions with membranes or enzymes; these are purely contextual and must not be assumed. Verify primary literature tied to CAS 853267-90-0 before designing experiments.

• Practical guidance

  • Establish compound identity and purity, then perform cytotoxicity range-finding prior to mechanism studies.
  • Determine solubility limits and acceptable co-solvent levels for cell-based assays.
  • Use appropriate controls (vehicle, positive comparators) and orthogonal readouts to avoid artifact-driven conclusions.

No clinical or therapeutic claims are made or implied. Consult the primary literature for any reported biological properties before assigning function or pathway relevance.

Buffer Applications

This product is not a buffering reagent and no acid/base characteristics are specified in the Product Data.

• Applicability

  • Not typically used to prepare buffer systems. Any use in buffered solutions would be for dissolving the compound as a test article, not for pH control.

• Practical notes (general)

  • When diluting DMSO stocks into buffers for biochemical or cellular assays, maintain final DMSO at ≤0.1–1% v/v to minimize vehicle effects.
  • Select buffer composition (e.g., PBS, HEPES, Tris) based on assay compatibility and compound stability; verify that the compound does not precipitate at the working pH and ionic strength.

Green Alternatives

Because specific solvent and process uses for this item are not defined in the Product Data, green chemistry considerations focus on typical handling of small-molecule research compounds rather than the substance itself.

• Replace hazardous solvents in routine tasks

  • Stock preparation: Prefer ethanol or water/ethanol mixtures over chlorinated solvents when chemically compatible. If DMSO is necessary, minimize volumes and manage waste appropriately.
  • Chromatography: Use ethanol or ethyl acetate/heptane gradients instead of acetonitrile/THF or DCM where resolution allows.

• Workup and purification

  • Employ solid-phase extraction or minimal-solvent flash methods; recycle solvents via in-lab distillation where permitted.

• Energy and resource efficiency

  • Favor room-temperature operations and micro-scale assays (96/384-well formats) to reduce energy and solvent footprints.

• Waste management

  • Segregate halogenated from non-halogenated wastes; neutralize acid/base streams appropriately; capture DMSO-containing aqueous waste per local regulations.

• Tradeoffs

  • Greener choices may impact solubility or analytical baselines (e.g., ethanol UV absorbance). Validate assay performance after substitution.

Note: If literature on Hythiemoside B specifies solvent sensitivities or degradative pathways, align greener choices with that guidance and avoid conditions that accelerate decomposition.

Pharmaceutical Uses

• Item-specific (Product Data)

  • No pharmacopeial grade or excipient role is specified. The product is for research use only.

• General information

  • Without an established monograph or excipient designation, this substance should not be used for manufacturing or clinical applications.
  • In preclinical research, compounds like this may be formulated for in vitro/vivo studies using common vehicles (e.g., DMSO, PEG400, Captisol, or polysorbate-containing systems) after appropriate safety review. Such practices require structure-specific stability and compatibility data that are not provided here.

• Documentation

  • For any formulation studies, request or generate: purity profile, residual solvent content, water by KF, and stability-indicating LC–MS methods. None of these specifications are provided here and must be established experimentally.

No medical or clinical claims are made. This product is supplied strictly for laboratory research.

Physical Properties

• Item-specific (Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Storage conditions: Room temperature (as provided).

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

  • Melting point / boiling point
  • Density
  • Solubility profile (water/organic)
  • LogP/logD, pKa
  • Refractive index, optical rotation
  • UV–Vis absorption characteristics, fluorescence

• Literature/general guidance (for planning only; verify against CoA)

  • If the compound is a neutral organic small molecule, initial solubility screening can be performed in DMSO (up to 10–50 mg/mL), ethanol, methanol, acetonitrile, isopropanol, then water/buffer with co-solvent.
  • Record an empirical solubility table at room temperature and at 37 °C, with gentle sonication and incremental co-solvent addition. Filter through 0.2 µm PTFE or PVDF for analytical use.
  • If the compound has ionizable groups (unknown here), determine pKa via potentiometric titration or UV–Vis pH-shift to enable salt-selection and targeted aqueous solubility.
  • Thermal behavior and phase transitions can be rapidly assessed by DSC/TGA to inform storage and processing.

Note: Do not treat any value as a product specification unless it appears on this product’s CoA/Spec Sheet.

Quality and Grades

• Item-specific (Product Data)

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

• How to interpret grade (general guidance)

  • If a precise purity (e.g., ≥95% HPLC, ≥98% GC) is listed on the CoA, it reflects chromatographic area % under stated conditions. Verify method (detector, gradient, wavelength) because aromatic/natural products may have varying response factors.
  • For discovery screening, ≥90–95% purity is commonly acceptable; for quantitative bioassays or calibration standards, ≥98% and verified identity (LC–MS/NMR) are preferred.
  • Residual solvents, water content (Karl Fischer), and inorganic residues are critical for sensitive applications. Values are method-dependent and should be taken from the CoA only. Where unspecified here: Not specified for this item; refer to CoA/Spec Sheet.

• Stabilizers/inhibitors

  • None indicated in Product Data. If a stabilizer is used, it will be declared on the CoA/SDS; consider its impact on UV detection or bioassays.

• Recommended incoming QC (general)

  • Record lot number and check CoA against acceptance criteria.
  • Quick check by LC–MS and 1H NMR for identity/purity; assess water (KF) if hygroscopicity is suspected; confirm absence of unexpected salts by elemental analysis or ion chromatography as needed.

Reaction and Applications

• Item-specific (Product Data)

  • Manufacturer applications: Not provided.

• Practical research uses for a catalog small molecule (general)

  • Reference standard: Use in LC–MS/UPLC method development and retention-time libraries. Establish response factors with external/internal standards.
  • Biological screening: Prepare a qualified DMSO stock for high-throughput screening (HTS) or targeted assays; confirm identity and purity to ensure data integrity.
  • Mechanistic probes or SAR: If literature describes related analogs, Hythiemoside B may serve in structure–activity comparisons; verify structural class via CAS/CID before designing assays.
  • Stability studies: Conduct pH- and temperature-dependent stability testing (buffered pH 2–10, 25–60 °C) to map degradation liabilities; analyze by LC–MS to detect hydrolysis/oxidation products.

• Not typically used as a synthetic reagent

  • Without structural/functional group data, there is no basis to recommend its use as a coupling partner or catalyst. Treat primarily as a test article/analytical standard unless literature indicates synthetic utility.

• Practical tips

  • Drying: If hygroscopicity is suspected, dry under high vacuum at ambient temperature to constant weight before preparing quantitative solutions.
  • Degassing: For oxygen-sensitive compounds (unknown here), use degassed solvents and inert atmosphere for solution preparations destined for long-term storage.

Reaction Conditions

There are no item-specific reaction conditions provided, and the compound is not presented as a synthetic reagent.

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

  • Catalysts, temperatures, solvents, or yields for any transformations of Hythiemoside B are not available here.

• General guidance (if conducting exploratory chemistry on the compound)

  • Solution preparation: Begin with anhydrous, oxygen-free solvents for stability assessments if the compound is suspected to be oxidation- or hydrolysis-sensitive.
  • Temperature: Start at ambient temperature; escalate cautiously while monitoring by LC–MS for decomposition.
  • Atmosphere: Use inert gas (N2/Ar) if radical or oxidative pathways could be problematic; avoid strong acid/base until stability is known.
  • Timescales: Short time-course experiments (5–120 min) with aliquot sampling are prudent when reactivity is unknown.

Because structural and functional information is not provided, any further recommendation on specific named reactions or catalysts would be speculative and is intentionally omitted.

Safety and Handling

• Item-specific (Product Data)

  • GHS classification, pictograms, signal word, and H-statements: Not specified for this item; refer to SDS.
  • Storage conditions: Room temperature.
  • Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
  • Research use note: For research use only.

• General laboratory precautions (defer to SDS for definitive guidance)

  • Handle in a chemical fume hood; avoid inhalation of dusts/aerosols and skin/eye contact.
  • Recommended PPE: lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). For weighed powders, consider dust mask/respirator per institutional policy.
  • Incompatibilities are unknown from Product Data. As a conservative practice, segregate from strong oxidizers and acids/bases until specific compatibility is known.
  • First-aid overview: In case of skin/eye contact, rinse with water for ≥15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested, rinse mouth; do not induce vomiting; seek medical attention. Always follow the SDS.

• Analytical safety checks

  • If heating or evaporating organic solutions, assume potential for thermal decomposition; use blast shield for initial trials.
  • For unknown dust explosibility, avoid dispersing fine powders and use anti-static practices during weighing.

Always consult the product-specific SDS for authoritative hazard classification and response measures.

Solvent Selection

Given the absence of a confirmed solubility profile in the Product Data, adopt a structured, minimal-material solubility screen.

• Item-specific (Product Data)

  • No solubility information provided.

• General small-molecule solubility workflow

  • Primary solvents: DMSO, DMF, methanol, ethanol, isopropanol, acetonitrile, ethyl acetate, dichloromethane, and water/buffer.
  • Protocol: Test 1–2 mg in 100–200 µL solvent at room temperature; vortex/sonicate 10 min. If undissolved, warm mildly (≤40 °C). Document clear/partial/insoluble outcomes.
  • Aqueous use: If water solubility is poor, prepare a DMSO stock (10–50 mM), then dilute into buffer with final DMSO ≤0.1–1% v/v for biochemical assays.
  • Salt formation: If the compound is acidic/basic (unknown here), consider forming a trifluoroacetate, hydrochloride, or sodium/potassium salt to enhance aqueous solubility, after confirming structure and pKa.
  • Filtration: Use 0.2 µm PTFE (organic) or PVDF/nylon (aqueous) syringe filters to remove particulates before analytical or biological use.

• Selection considerations

  • Choose solvents compatible with your detection method (e.g., UV cutoff, MS compatibility) and with the intended biological system’s tolerance to co-solvent.
  • For long-term stocks, DMSO is common; ensure water content control to avoid hydrolysis of moisture-sensitive functionalities (unknown here). Aliquot to minimize freeze–thaw cycles if storing diluted stocks at low temperature.

Storage and Reconstitution

• Item-specific (Product Data)

  • Storage conditions: Room temperature.
  • Additional storage notes (stabilizers, container type, light sensitivity): Not specified for this item; refer to CoA/Spec Sheet.

• General recommendations

  • Primary storage: Keep tightly closed in original container, protected from moisture and excessive heat. If the compound is light-sensitive (unknown), store in amber glass or foil-wrap.
  • Reconstitution: Because solubility is not provided, begin with small-scale trials in DMSO, ethanol, methanol, or acetonitrile. Record maximum achievable concentration without visible particulates. Filter if required (0.2 µm PTFE for organic solutions).
  • Aliquoting: For solutions intended for repeated use, prepare single-use aliquots to avoid repeated exposure to air and moisture. If storing solution stocks, many labs use −20 to −80 °C for DMSO stocks; confirm freeze–thaw stability.
  • Stability monitoring: Periodically check by LC–MS/HPLC for degradation. Avoid prolonged exposure to basic/acidic conditions unless stability has been verified.

• Shipping

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

Always defer to the product’s CoA and SDS for definitive storage, handling, and reconstitution instructions.

Structure and Identity

Brief overview: This product is listed as a small-molecule library member; detailed structural descriptors were not provided in the Product Data.

• Item-specific (Product Data)

  • Product name: Hythiemoside B (SKU: H946574)
  • CAS: 853267-90-0
  • PubChem CID: 11203296
  • InChIKey: 282934 (as provided)
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.

• Literature/general notes

  • For unambiguous identity confirmation, professional users typically reference: CAS, InChIKey, and a structural string (SMILES or InChI). Because SMILES and formula are not supplied here, consult PubChem (CID 11203296) or the CoA/SDS for the authoritative structure.
  • Recommended orthogonal ID checks for small molecules: high-resolution LC–MS (exact mass), 1H/13C NMR, and, if needed, 2D NMR (HSQC/HMBC) and IR to corroborate functional groups.

• Structural description

  • Not specified in the Product Data. Without a confirmed structure, a narrative 2D description (ring systems, functional groups, stereochemistry) cannot be responsibly provided here. Please refer to the CoA/Spec Sheet or primary literature linked to the CAS/CID for definitive structural features.

Synthetic Utility

• Item-specific (Product Data)

  • No functional group information or reactivity profile is provided for Hythiemoside B.

• General perspective

  • In the absence of a defined structure, this compound should not be assumed to function as a reagent, catalyst, or building block. Its principal value is as a discrete test article/reference standard in analytical or biological experiments once identity is confirmed.

• If structural data become available (literature)

  • Functional group analysis (e.g., glycosidic linkages, hydroxyls, esters, lactones, aromatics) would determine potential derivatizations: selective acylation/alkylation, hydrolysis studies, isotopic labeling, or bioconjugation.
  • Protective group strategies and chemoselectivity would be dictated by that functional map; without it, recommending named transformations would be speculative and is avoided here.

• Practical advice

  • If derivatization is planned, first establish an impurity/degradation profile to distinguish process artifacts from genuine reaction products.
  • Use orthogonal analytics (qNMR, LC–MS, HRMS) to quantify conversions and mass balances during any transformation studies.

Target Specificity

This section applies to biological affinity reagents (e.g., antibodies, ligands) with defined targets, epitopes, or isotypes. Hythiemoside B is listed as a small molecule, and no target-binding or specificity data are provided in the Product Data.

• Item-specific (Product Data)
  • Target, epitope, species reactivity, clone/isotype: Not applicable and not specified.

If literature assigns a molecular target to Hythiemoside B, consult those sources directly; no claims are made here.