Andrograpanin

Base Information

• Chemical Name: Andrograpanin
• CAS No.: 82209-74-3
• Molecular Formula: C20H30 O3
• Molecular Weight: 318.456
• UNII: 89M92UDM18
• ChEMBL ID: CHEMBL518137
• DSSTox Substance ID: DTXSID901107773
• Metabolomics Workbench ID: 141682
• Nikkaji Number: J759.738J
• Mol file: 82209-74-3.mol

Synonyms:andrograpanin

Chemical Property of Andrograpanin

Chemical Property:

• Melting Point: 106-107℃
• Boiling Point: 468.7±18.0 °C(Predicted)
• PKA: 14.96±0.10(Predicted)
• PSA: 46.53000
• Density: 1.09
• LogP: 4.02100
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 318.21949481
• Heavy Atom Count: 23
• Complexity: 535

Purity/Quality:

98%Min ^*data from raw suppliers

14-Deoxyandrographolide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)CO
• Isomeric SMILES: C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO

Technology Process of Andrograpanin

There total 1 articles about Andrograpanin 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:

neoandrographolide (27215-14-1,31222-64-7) → 19-hydroxy-8(17),13-ent-labdadien-15->16 lactone (82209-74-3)

Guidance literature:

With Takadiastase; In water; at 32 ℃; for 118h;

Reference yield:

UDP-glucose (133-89-1) + 19-hydroxy-8(17),13-ent-labdadien-15->16 lactone (82209-74-3) → neoandrographolide (27215-14-1,31222-64-7)

Guidance literature:

With glucosyltransferase from Andrographis paniculata; In aq. buffer; at 30 ℃; for 12h; pH=7.4; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1021/acs.orglett.8b02146

upstream raw materials:

neoandrographolide

Downstream raw materials:

neoandrographolide

Refernces