Cinobufotalin

Base Information

• Chemical Name: Cinobufotalin
• CAS No.: 1108-68-5
• Molecular Formula: C26H34 O7
• Molecular Weight: 458.552
• European Community (EC) Number: 634-568-1
• NSC Number: 90326
• UNII: L0QBZ37386
• DSSTox Substance ID: DTXSID101026581
• Nikkaji Number: J7.257E
• Wikidata: Q63409230
• NCI Thesaurus Code: C151929
• Metabolomics Workbench ID: 121121
• ChEMBL ID: CHEMBL517341
• Mol file: 1108-68-5.mol

Synonyms:cinobufotalin

Chemical Property of Cinobufotalin

Chemical Property:

• Vapor Pressure: 2.28E-18mmHg at 25°C
• Melting Point: 259 - 262oC
• Boiling Point: 627.3 ºC at 760 mmHg
• PKA: 14.67±0.70(Predicted)
• Flash Point: 210.7 ºC
• PSA: 109.50000
• Density: 1.34 g/cm³
• LogP: 2.91480
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 458.23045342
• Heavy Atom Count: 33
• Complexity: 972

Purity/Quality:

98%,99%, ^*data from raw suppliers

Cinobufotalin ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+
• Statements: 26/27/28
• Safety Statements: 22-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
• Isomeric SMILES: CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
• Recent ClinicalTrials: Study of TCM Syndrome of Hepatocellular Carcinoma and Colorectal Cancer Based on System Science

Technology Process of Cinobufotalin

There total 2 articles about Cinobufotalin which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

cinobufotalin 3-nonanedioylarginine ester (1030609-22-3) → azelaic acid (123-99-9,26776-28-3) + L-arginine (74-79-3,25212-18-4) + cinobufotalin (1108-68-5)

Guidance literature:

With hydrogenchloride; water; In 1,4-dioxane; at 80 ℃; for 4h;

DOI:10.1080/10286020.2010.505187

Reference yield:

cinobufagin (470-37-1,36121-84-3,74532-04-0) → 1alpha-Hydroxycinobufagin (1357380-54-1) + cinobufotalin (1108-68-5)

Guidance literature:

With glucose-6-phosphate dehydrogenase; glucose-6-phosphate; recombinant human CYP₃A₄; NADP; magnesium chloride; In acetonitrile; at 37 ℃; pH=7.4; Reagent/catalyst; Kinetics; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1124/dmd.110.036830

upstream raw materials:

cinobufotalin 3-nonanedioylarginine ester

cinobufagin

Refernces

• 1、 Ma, Xiao-Chi,Ning, Jing,Ge, Guang-Bo,Liang, Si-Cheng,Wang, Xiu-Li,Zhang, Bao-Jing,Huang, Shan-Shan,Li, Jing-Kui,Yang, Ling. "Comparative metabolism of cinobufagin in liver microsomes from mouse, rat, dog, minipig, monkey, and human". experimental part. p. 675 - 682. Retrieved 2012/05/20.