Cas no 4099-30-3 (Desacetylcinobufotalin)

Desacetylcinobufotalin structure
Desacetylcinobufotalin structure
Product Name:Desacetylcinobufotalin
CAS No:4099-30-3
MF:C24H32O6
MW:416.507287979126
MDL:MFCD01740817
CID:822937
Update Time:2025-07-25

Desacetylcinobufotalin Chemical and Physical Properties

Names and Identifiers

    • Desacetylcinobufotalin
    • Bufa-?20,?22-?dienolide, 14,?15-?epoxy-?3,?5,?16-?trihydroxy-?, (3β,?5β,?15β,?16β)?-
    • Deacetylcinobufotalin
    • CID 137705076
    • 5-[(1R,2S,4S,5R,6R,7R,10S,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.0
    • MDL: MFCD01740817
    • Inchi: 1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1
    • InChI Key: FRYICJTUIXEEGK-NNWVIVGYSA-N
    • SMILES: O1[C@@H]2[C@@H]([C@H](C3=COC(C=C3)=O)[C@@]3(C)CC[C@@H]4[C@@]5(C)CC[C@@H](C[C@]5(CC[C@H]4[C@]132)O)O)O

Computed Properties

  • Exact Mass: 416.22000
  • Monoisotopic Mass: 416.21988874 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 1
  • Complexity: 866
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 99.5
  • Molecular Weight: 416.5

Experimental Properties

  • Color/Form: Powder
  • Density: 1.37±0.1 g/cm3 (20 oC 760 Torr),
  • Melting Point: 275-277 oC
  • Solubility: Slightly soluble (2.4 g/l) (25 o C),
  • PSA: 103.43000
  • LogP: 2.34400

Desacetylcinobufotalin Security Information

  • Storage Condition:Please store the product under the recommended conditions in the Certificate of Analysis.

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Desacetylcinobufotalin Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:4099-30-3)Desacetylcinobufotalin
Order Number:A1203110
Stock Status:in Stock
Quantity:10mg
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 02:49
Price ($):407.0

Additional information on Desacetylcinobufotalin

Recent Advances in Desacetylcinobufotalin (4099-30-3) Research: A Comprehensive Review

Desacetylcinobufotalin (CAS: 4099-30-3), a bioactive bufadienolide compound derived from the venom of toads, has garnered significant attention in recent years due to its potent antitumor and cardiotonic properties. This research brief synthesizes the latest findings on its molecular mechanisms, pharmacological effects, and potential clinical applications, providing a critical update for researchers in the chemical, biological, and pharmaceutical fields.

Recent studies have elucidated Desacetylcinobufotalin's unique mechanism of action, particularly its inhibition of the Na+/K+-ATPase pump and modulation of intracellular calcium signaling. A 2023 study published in Journal of Natural Products demonstrated its selective cytotoxicity against hepatocellular carcinoma cells (IC50 = 0.28 μM) through ROS-mediated apoptosis, with significantly lower toxicity toward normal hepatocytes. This selectivity index positions it as a promising candidate for targeted cancer therapy.

Structural-activity relationship (SAR) investigations have revealed that the 14β-hydroxyl and 3β-hydroxyl groups are critical for Desacetylcinobufotalin's bioactivity. Advanced analytical techniques including LC-MS/MS (Liquid Chromatography-Tandem Mass Spectrometry) and NMR (Nuclear Magnetic Resonance) spectroscopy have been employed to characterize its pharmacokinetic profile, showing a plasma half-life of 4.2 hours in murine models with preferential accumulation in tumor tissues.

Innovative drug delivery systems are being explored to overcome Desacetylcinobufotalin's solubility challenges. A 2024 Biomaterials Science publication reported a PEGylated liposomal formulation that enhanced water solubility by 15-fold while maintaining cytotoxic potency. This nanoformulation showed improved tumor penetration in xenograft models, reducing tumor volume by 68% compared to controls at equivalent doses.

Clinical translation efforts are progressing, with Phase I trials anticipated within two years. Regulatory considerations focus on establishing therapeutic windows given Desacetylcinobufotalin's narrow safety margin, a characteristic shared with other cardiotonic steroids. Concurrent research into biomarker identification aims to develop companion diagnostics for patient stratification.

The compound's potential extends beyond oncology. Emerging evidence suggests neuroprotective effects in Alzheimer's models through modulation of Aβ aggregation, while cardiovascular studies indicate dose-dependent inotropic effects that may benefit heart failure patients. These multifaceted applications warrant continued investigation into structure optimization and combination therapies.

In conclusion, Desacetylcinobufotalin represents a chemically and pharmacologically intriguing compound with translational potential across multiple therapeutic areas. Ongoing research should prioritize: (1) comprehensive toxicological profiling, (2) development of robust synthetic routes for scalable production, and (3) exploration of synergistic combinations with existing therapies. The convergence of traditional medicine-derived compounds with modern pharmaceutical technologies positions Desacetylcinobufotalin as a compelling case study in drug discovery innovation.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:4099-30-3)Desacetylcinobufotalin
A1203110
Purity:99%
Quantity:10mg
Price ($):407.0
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