calyculin A

Base Information

• Chemical Name: calyculin A
• CAS No.: 101932-71-2
• Molecular Formula: C₅₀H₈₁N₄O₁₅P
• Molecular Weight: 1009.18
• Hs Code.: 2934999090
• European Community (EC) Number: 621-457-8
• UNII: 7D07U14TK3
• DSSTox Substance ID: DTXSID00883097
• Wikidata: Q27093822
• Pharos Ligand ID: D6G6UZSP6DM1
• ChEMBL ID: CHEMBL430266
• Mol file: 101932-71-2.mol

Synonyms:calyculin A;hemicalyculin A

Chemical Property of calyculin A

Chemical Property:

• Melting Point: 247-249°
• PKA: 1.81±0.10(Predicted)
• PSA: 296.80000
• Density: 1.25g/cm³
• LogP: 5.07988
• Storage Temp.: −20°C
• Solubility.: DMSO: soluble
• Water Solubility.: Soluble in DMSO (50 mM), ethanol (1 mg/ml), methanol, acetone, acetonitrile, chloroform, methylene chloride, and benzene. Insolu
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 26
• Exact Mass: 1008.54360489
• Heavy Atom Count: 70
• Complexity: 1930

Purity/Quality:

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

Calyculin A ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-38
• Safety Statements: 36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O
• Uses: Inhibitor of phosphatases 1 and 2a. Calyculin A is a PP1 and PP2A-C inhibitor and tumor inducer. Calyculin A from Discodermia calyx has been used:as an inhibitor of serine-threonine protein phosphatase 2Aas an inhibitor of cyclin D1 phosphatase in human breast cancer cellsas an inhibitor of protein phosphatase 2A (PP2A) and PP1 in mouse melanoma cell lines B16-F0 cells

Technology Process of calyculin A

There total 1 articles about calyculin A 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: 57.0%

C81H151N4O15PSi5 → calyculin A (101932-71-2)

Guidance literature:

With hydrogen fluoride; In water; acetonitrile;