Cinnamtannin A2

Base Information

• Chemical Name: Cinnamtannin A2
• CAS No.: 86631-38-1
• Molecular Formula: C60H50O24
• Molecular Weight: 1155.04
• ChEMBL ID: CHEMBL3409094
• DSSTox Substance ID: DTXSID201317088
• Metabolomics Workbench ID: 47869
• Nikkaji Number: J586.888B
• Wikidata: Q23048725

Synonyms:cinnamtannin A2

Chemical Property of Cinnamtannin A2

Chemical Property:

• PSA: 441.52000
• LogP: 5.89280
• Storage Temp.: -20°C
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 7
• Exact Mass: 1154.26920246
• Heavy Atom Count: 84
• Complexity: 2210

Purity/Quality:

≥95% ^*data from raw suppliers

Cinnamtannin A2 phyproof? Reference Substance ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Technology Process of Cinnamtannin A2

There total 4 articles about Cinnamtannin A2 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: 100.0%

[4,8:4'',8'':4'''',8'''']-2,3-cis-3,4-trans:2'',3''-cis-3'',4''-trans:2'''',3''''-cis-3'''',4''''-trans-2'''''',3''''''-cis-hexadeca-O-benzyl-tetra-(-)-epicatechin → (-)-epicatechin-<4β->8>-(-)-epicatechin-<4β->8>-(-)-epicatechin-<4β->8>-(-)-epicatechin (86631-38-1)

Guidance literature:

With 10 wt% Pd(OH)2 on carbon; hydrogen; In tetrahydrofuran; methanol; water; for 4h;

DOI:10.1055/s-0035-1561390

Reference yield: 58.0%

[4,8:4'',8'':4'''',8'''']-2,3-cis-3,4-trans:2'',3''-cis-3'',4''-trans:2'''',3''''-cis-3'''',4''''-trans-2'''''',3''''''-trans-hexadeca-O-benzyl-(-)-epicatechin-(-)-epicatechin-(-)-epicatechin-(+)-catechin → [4,8:4'',8'':4'''',8'''']-2,3-cis-3,4-trans:2'',3''-cis-3'',4''-trans:2'''',3''''-cis-3'''',4''''-trans-2'''''',3''''''-trans-(-)-epicatechin-(-)-epicatechin-(-)-epicatechin-(+)-catechin (86631-38-1,88244-66-0,89396-12-3,93781-31-8,97233-68-6,102130-87-0,102491-63-4,112294-88-9,79763-29-4)

Guidance literature:

With 20% Pd(OH)2/C; hydrogen; In tetrahydrofuran; methanol; water; at 20 ℃; for 8h;

DOI:10.1016/j.tet.2009.07.018

Reference yield:

2,3-trans-flavan-3,4-diol (480-17-1) + (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol (490-46-0) → procyanidin B4 (29106-51-2) + (+)-catechin-4α->6-(-)-epicatechin (12798-57-1,12798-58-2,12798-59-3,88314-65-2,99685-01-5,109582-68-5,109582-69-6,109582-70-9,121842-81-7,123051-09-2,12798-60-6) + <4,8:4,8>-2,3-trans-3,4-cis:2,3-trans-3,4-trans:2,3-cis-bi-<(+)-catechin>-(-)-epicatechin (23459-99-6,37064-31-6,65085-09-8,78655-09-1,79813-67-5,87727-69-3,97233-64-2,97233-66-4,99297-48-0,102130-86-9,109430-55-9,115648-77-6,128779-43-1) + <4,8:4,8:4,8>-all-trans-tri-<(+)-catechin>-(-)-epicatechin (79763-29-4,86631-38-1,88244-66-0,89396-12-3,93781-31-8,97233-68-6,102130-87-0,102491-63-4,112294-88-9)

Guidance literature:

With sodium tetrahydroborate; acetic acid; 1.) ethanol, 30 min, 2.) ethanol-water, 1 h room temp; 1:1 molar ratio;

upstream raw materials:

2,3-trans-flavan-3,4-diol

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol

Downstream raw materials:

procyanidin B₂

4β-benzylthioepicatechin

(2R,3R,4R)-2,3-cis-3,4-trans-3,5,7,3',4'-pentahydroxy-4-<(2R,3S,4S)-2,3-cis-3,4-trans-3,5,7,3',4'-pentahydroxy-4-benzylthioflavan-8-yl>flavan

procyanidin C₁

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