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

General Information of Drug (ID: DR2140)
Drug Name
HY-N0040
Synonyms
Ginsenoside C; Ginsenoside Rb2; Ginsenoside-Rb2; (20S)-ginsenoside Rb2; 11021-13-9; 20-[(6-O-a-L-arabinopyranosyl-ss-D-glucopyranosyl)oxy]-12ss-hydroxydammar-24-en-3ss-yl 2-O-ss-D-glucopyranosyl-ss-D-glucopyranoside; CHEBI:77152; CHEMBL449303; EINECS 234-251-4; HY-N0040; N219O0L31C; NSC 308878; UNII-N219O0L31C; beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-
Indication Rotavirus gastroenteritis [ICD11: 1A22] Preclinical [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 1079.3 Topological Polar Surface Area 357
Heavy Atom Count 75 Rotatable Bond Count 15
Hydrogen Bond Donor Count 14 Hydrogen Bond Acceptor Count 22
Cross-matching ID
PubChem CID
6917976
ChEBI ID
CHEBI:77152
CAS Number
11021-13-9
Formula
C53H90O22
Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
InChI
1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
InChIKey
NODILNFGTFIURN-GZPRDHCNSA-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 Rd DM006488
11679800
Unclear 1 [2]
Ginsenoside-F2 DM005996
9918692
Unclear 2 [2]
CK DM005900
9852086
Unclear 3 [2]
20(S)-protopanaxadiol DM005998
11213350
Unclear 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006977 HY-N0040 Ginsenoside Rd Unclear DME-unclear [2]
MR006978 Ginsenoside Rd Ginsenoside-F2 Unclear DME-unclear ... [2]
MR006979 Ginsenoside-F2 20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol Unclear DME-unclear ... [2]
MR006980 20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol 20(S)-protopanaxadiol Unclear DME-unclear ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-glucosidase (bglA) DME1145 Streptococcus mutans
A0A509DD13_9STRE
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1205 Bifidobacterium animalis
A0A4Q4LS82_BIFAN
3.2.1.21
[3]
Beta-glucosidase (bglA) DME1207 Lactobacillus rhamnosus
A0A249DCH3_LACRH
3.2.1.21
[3]
Beta-glucosidase (bglA) DME1147 Eubacterium cellulosolvens
A0A351PC96_9FIRM
3.2.1.21
[2]
Beta-glucosidase (bglA) DME1146 Bifidobacterium dentium
A0A3D1ZWL4_9BIFI
3.2.1.21
[2]
Unclear metabolic mechanism (DME-unclear) DME1392 Bifidobacterium angulatum Not Available Not Available [4]
⏷ Show the Full List of 6  DME(s)
References
1 Ginsenoside Rb2 alleviates obesity by activation of brown fat and induction of browning of white fat. Front Endocrinol (Lausanne). 2019 Mar 15;10:153.
2 Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.
3 Fermentation of protopanaxadiol type ginsenosides (PD) with probiotic Bifidobacterium lactis and Lactobacillus rhamnosus. Appl Microbiol Biotechnol. 2017 Jul;101(13):5427-5437.
4 Interactions between various microbes and ginseng botanicals. Crit Rev Microbiol. 2011 May;37(2):113-20.

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