Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2495)
Drug Name
Ginsenoside Re
Synonyms
Chikusetsusaponin IVc; Ginsenoside B2; Ginsenoside Re; PWAOOJDMFUQOKB-WCZZMFLVSA-N; Panaxoside RE; SCHEMBL669738; TR-036967; ZINC242620164; ginsenoside-Re; (20S)-ginsenoside Re; 2-O-(6-Deoxy-alpha-L-mannopyranosyl)-(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl-beta-D-glucopyranoside; 46F3R0BL3I; 51542-56-4; 52286-59-6; AKOS025310861; BDBM50378779; CHEBI:77148; CHEMBL510095; CS-3838; CTK8F0918; DB14815; EINECS 257-814-6; HY-N0044; MFCD00133369; NSC 308877; NSC-308877; UNII-46F3R0BL3I; s3811
Indication Lung cancer [ICD11: 2C25] Investigative [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 947.2 Topological Polar Surface Area 298
Heavy Atom Count 66 Rotatable Bond Count 12
Hydrogen Bond Donor Count 12 Hydrogen Bond Acceptor Count 18
Cross-matching ID
PubChem CID
441921
ChEBI ID
CHEBI:77148
CAS Number
52286-59-6
Formula
C48H82O18
Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
InChI
1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
InChIKey
PWAOOJDMFUQOKB-WCZZMFLVSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Ginsenoside Re Metabolite M1(Re+H2O) DM005910 N. A. Unclear 1 [4]
Ginsenoside Re Metabolite M2(Re+O) DM005909 N. A. Unclear 1 [4]
Ginsenoside Re Metabolite M3(G-Rg1) DM005901
441923
Unclear 1 [4]
Ginsenoside Re Metabolite M4(Re+C2H2O) DM005907 N. A. Unclear 1 [4]
Ginsenoside Re Metabolite M5(Re-CH2) DM005906 N. A. Unclear 1 [4]
Ginsenoside Re Metabolite M6(Re+H2) DM005908 N. A. Unclear 1 [4]
Ginsenoside Re Metabolite M7(G-Rg2) DM005905
21599924
Unclear 1 [4]
Ginsenoside Re Metabolite M8(G-Rh1) DM005902
12855920
Unclear 2 [4]
Ginsenoside Re Metabolite M9(G-F1) DM005904
9809542
Unclear 2 [4]
Ginsenoside Re Metabolite M10(Protopanaxatriol) DM005903
11468733
Unclear 3 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006334 Ginsenoside Re Ginsenoside Re Metabolite M3(G-Rg1) Unclear Unclear [4]
MR006339 Ginsenoside Re Ginsenoside Re Metabolite M7(G-Rg2) Unclear Unclear [4]
MR006341 Ginsenoside Re Ginsenoside Re Metabolite M5(Re-CH2) Unclear Unclear [4]
MR006342 Ginsenoside Re Ginsenoside Re Metabolite M4(Re+C2H2O) Unclear Unclear [4]
MR006343 Ginsenoside Re Ginsenoside Re Metabolite M6(Re+H2) Unclear Unclear [4]
MR006344 Ginsenoside Re Ginsenoside Re Metabolite M2(Re+O) Unclear Unclear [4]
MR006345 Ginsenoside Re Ginsenoside Re Metabolite M1(Re+H2O) Unclear Unclear [4]
MR006335 Ginsenoside Re Metabolite M3(G-Rg1) Ginsenoside Re Metabolite M8(G-Rh1) Unclear Unclear [4]
MR006337 Ginsenoside Re Metabolite M3(G-Rg1) Ginsenoside Re Metabolite M9(G-F1) Unclear Unclear [4]
MR006340 Ginsenoside Re Metabolite M7(G-Rg2) Ginsenoside Re Metabolite M9(G-F1) Unclear Unclear [4]
MR006336 Ginsenoside Re Metabolite M8(G-Rh1) Ginsenoside Re Metabolite M10(Protopanaxatriol) Unclear Unclear [4]
MR006338 Ginsenoside Re Metabolite M9(G-F1) Ginsenoside Re Metabolite M10(Protopanaxatriol) Unclear Unclear [4]
⏷ Show the Full List of 12 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Alpha-L-rhamnosidase (lrA) DME1201 Bifidobacterium dentium
A0A1V8Q7P3_9BIF
3.2.1.40
[2]
Beta-glucosidase (bglA) DME1204 Actinosynnema mirum
C6WCL5_ACTMD
3.2.1.21
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Alpha-L-rhamnosidase (lrA) DME1201 Km = 860 microM
A0A1V8Q7P3_9BIF
[2]
References
1 Synthesis of ginsenoside Re-based carbon dots applied for bioimaging and effective inhibition of cancer cells. Int J Nanomedicine. 2018 Oct 9;13:6249-6264.
2 Metabolism of rutin and poncirin by human intestinal microbiota and cloning of their metabolizing alpha-L-rhamnosidase from Bifidobacterium dentium. J Microbiol Biotechnol. 2015 Jan;25(1):18-25.
3 Characterization of the ginsenoside-transforming recombinant beta-glucosidase from Actinosynnema mirum and bioconversion of major ginsenosides into minor ginsenosides. Appl Microbiol Biotechnol. 2013 Jan;97(2):649-59.
4 Changes in intestinal microbiota affect metabolism of ginsenoside Re

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