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

General Information of Drug (ID: DR2509)
Drug Name
Bile acid
Synonyms Bile Salts; Bile acid; Bile salt; CHEBI:22868
Indication Inflammatory bowel disease [ICD11: DD72] Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 408.6 Topological Polar Surface Area 98
Heavy Atom Count 29 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
439520
ChEBI ID
CHEBI:22868
Formula
C24H40O5
Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI
1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
InChIKey
BHQCQFFYRZLCQQ-UMZBRFQRSA-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
Alpha-MCA DM003400
5283852
Unclear 1 [2]
Hyodexycholic acid DM003405
92805
Unclear 1 [2]
LCA DM001801
9903
Unclear 1 [2]
UDCA DM003403
31401
Unclear 1 [2]
Alpha-MCA DM003400
5283852
Unclear 2 [2]
LCA DM001801
9903
Unclear 2 [2]
Hyodexycholic acid DM003405
92805
Unclear 3 [2]
MCA DM003402 N. A. Unclear 3 [2]
Murideoxycholic acid DM003406
5283821
Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003845 Bile acid Alpha-MCA Unclear Cyp2c70 [2]
MR003848 Bile acid UDCA Unclear EPS [2]
MR003853 Bile acid LCA Unclear DEH7A [2]
MR003854 Bile acid Hyocholic acid Unclear HD6A [2]
MR003846 Alpha-MCA Beta-MCA Unclear EPS [2]
MR003849 UDCA Beta-MCA Unclear Cyp2c70 [2]
MR003850 UDCA LCA Unclear DEH7B [2]
MR003847 Beta-MCA MCA Unclear Unclear [2]
MR003851 LCA Hyodexycholic acid Unclear HD6A [2]
MR003852 LCA Murideoxycholic acid Unclear Cyp2c70 [2]
⏷ Show the Full List of 10 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
6alpha-hydroxylase (HD6A) DMEN101 Bacteroides fragilis Not Available Not Available [2]
7alpha-dehydroxylase (DEH7A) DMEN100 Bacteroides fragilis Not Available Not Available [2]
7beta-dehydroxylase (DEH7B) DMEN407 Bacteroides fragilis Not Available Not Available [2]
Cytochrome P450 2C70 (Cyp2c70) DMEN098 Mus musculus
CP270_MOUSE
1.14.14.-
[2]
Cytochrome P450 7A1 (CYP7A1) DME0624 Homo sapiens
CP7A1_HUMAN
1.14.14.23
[3]
Epimerase (EPS) DMEN099 Bacteroides fragilis Not Available Not Available [2]
⏷ Show the Full List of 6  DME(s)
References
1 ClinicalTrials.gov (NCT02848040) The Role of Faecal Bile Acids in the Management of Bile Acid Diarrhoea
2 Bile Acid Metabolism in Liver Pathobiology
3 FGF15 activates Hippo signaling to suppress bile acid metabolism and liver tumorigenesis. Dev Cell. 2019 Feb 25;48(4):460-474.e9.

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