(20S)-Protopanaxadiol metabolite M1-2

Base Information

• Chemical Name: (20S)-Protopanaxadiol metabolite M1-2
• CAS No.: 141979-08-0
• Molecular Formula: C₃₀H₅₂O₄
• Molecular Weight: 476.74
• UNII: C37X3X4NMW
• ChEMBL ID: CHEMBL466363
• Metabolomics Workbench ID: 136991
• Nikkaji Number: J472.002D
• Wikidata: Q104985878

Synonyms:C37X3X4NMW;(20S)-Protopanaxadiol metabolite M1-2;UNII-C37X3X4NMW;(20S,24S)-Epoxydammarane-3,12,25-triol;141979-08-0;20,24-Epoxydammarane-3beta,12beta,25-triol, (20S,24S)-;(20S,24S)-20,24-Epoxydammarane-3beta,12beta,25-triol;(3beta,12beta,20S,24S)-20,24-Epoxydammarane-3,12,25-triol;Dammarane-3,12,25-triol, 20,24-epoxy-, (3beta,12beta,24S)-;CHEMBL466363;(20S,24S)-20,24-EPOXYDAMMARANE-3.BETA.,12.BETA.,25-TRIOL;20,24-EPOXYDAMMARANE-3.BETA.,12.BETA.,25-TRIOL, (20S,24S)-;(3.BETA.,12.BETA.,20S,24S)-20,24-EPOXYDAMMARANE-3,12,25-TRIOL;DAMMARANE-3,12,25-TRIOL, 20,24-EPOXY-, (3.BETA.,12.BETA.,24S)-

Chemical Property of (20S)-Protopanaxadiol metabolite M1-2

Chemical Property:

• XLogP3: 5.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 476.38656014
• Heavy Atom Count: 34
• Complexity: 823

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
• Isomeric SMILES: C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

Technology Process of (20S)-Protopanaxadiol metabolite M1-2

There total 10 articles about (20S)-Protopanaxadiol metabolite M1-2 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: 72.0%

(8R,10R,14R)-17-[(2S,5R)-5-(1-Hydroxy-1-methyl-ethyl)-2-methyl-tetrahydro-furan-2-yl]-4,4,8,10,14-pentamethyl-tetradecahydro-cyclopenta[a]phenanthrene-3,12-dione (19942-06-4,25279-16-7,33770-12-6,67253-02-5) → 20(S),24(R)-Epoxydammarane-3β,12α,25-triol (19667-15-3,19942-05-3,19942-07-5,25330-18-1,87480-27-1,88195-75-9,141979-08-0)

Guidance literature:

With LiAlH(OC₄H₉)3; In tetrahydrofuran; for 7h; Heating;

DOI:10.1007/BF00580552

Reference yield: 27.0%

Cholesteryl (α-D-glucose orthoacetate) (3254-14-6,58769-34-9,128385-59-1) + Betulafolienetriol oxide (19667-15-3,19942-05-3,19942-07-5,25330-18-1,87480-27-1,88195-75-9,141979-08-0) → Z-12β-(2',3',4',6'-tetra-O-acetyl-β-D-glucopyranosyloxy)-3α-hydroxydammar-20(22)-en-24-one (88109-93-7,88109-94-8) + (3R,8R,10R,12R,14R)-17-[(R)-5-(1-Hydroxy-1-methyl-ethyl)-2-methyl-tetrahydro-furan-2-yl]-4,4,8,10,14-pentamethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol (19667-15-3,19942-05-3,19942-07-5,25330-18-1,87480-27-1,88195-75-9,141979-08-0)

Guidance literature:

With mercury dibromide; In nitromethane; at 100 - 105 ℃; for 0.666667h;

DOI:10.1007/BF00579764

Reference yield: 25.0%

20(S),24(R)-epoxydammarane-3β,12β,25-triol 3-(3,4,6-tri-O-acetyl-α-D-glucopyranose 1,2-orthoacetate) (85210-28-2,85210-30-6) → 20(S),24(R)-epoxydammarane-3β,12β,25-triol 12-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside) (85210-32-8,85210-34-0,87418-39-1) + 20(S),24(R)-epoxydammarane-3β,12β,25-triol (19667-15-3,19942-05-3,19942-07-5,25330-18-1,87480-27-1,88195-75-9,141979-08-0)

Guidance literature:

With mercury dibromide; In nitromethane; at 100 - 105 ℃; for 1.5h;

DOI:10.1007/BF00575039

upstream raw materials:

3-O-malonylbetulafolientriol I

12β,25-Dihydroxy-20(S),24(R)-epoxydammaran-3-one

Betulafolienetriol oxide

Cholesteryl (α-D-glucose orthoacetate)

Downstream raw materials:

(20S,24S)-epoxy-3β-O-acetyl-12β-O-(2-carboxybenzoyl)dammarane-25-ol

(20S,24S)-epoxy-12β-O-(2-carboxybenzoyl)dammarane-3β,25-diol

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