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

General Information of Drug (ID: DR3233)
Drug Name
Puerarin
Synonyms
NPI-031-G; Puerarin (oral formulation, alcoholism); Puerarin (oral formulation, alcoholism), Natural Pharmacia; 5-HT2creceptor antagonists/GABA receptor antagonists (oral formulation, alcoholism), Natural Pharmacia
Indication Alcohol dependence [ICD11: 6C40] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 416.4 Topological Polar Surface Area 157
Heavy Atom Count 30 Rotatable Bond Count 3
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
5281807
ChEBI ID
CHEBI:8633
CAS Number
3681-99-0
TTD Drug ID
D0I7MT
Formula
C21H20O9
Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey
HKEAFJYKMMKDOR-VPRICQMDSA-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
CCRIS-1920 Metabolite M2 DM005721
5281708
Hydrolysis - Hydrolysis 1 [3]
Daidzein-4',7'-di-O-sulfate DM017407 N. A. Conjugation - Sulfation 1 [4]
Daidzein-4'-O-sulfate DM017408 N. A. Conjugation - Sulfation 1 [4]
Genistein DM006781
5280961
Oxidation - Hydroxylation 1 [3]
Puerarin metabolite M37 DM015274
382975
Unclear - Unclear 1 [3]
Puerarin metabolite M4 DM015464
5472471
Unclear - Unclear 1 [3]
Puerarin-4'-O-glucuronide DM017406 N. A. Conjugation - Glucuronidation 1 [4]
Puerarin-7-O-glucuronide DM016857
162871810
Conjugation - Glucuronidation 1 [2]
Dihydrodaidzein DM003821
176907
Reduction - Reduction 2 [4]
Puerarin metabolite M55 DM017405 N. A. Unclear - Unclear 2 [3]
Puerarin metabolite M63 DM015716
10779696
Unclear - Unclear 2 [3]
Equol DM003820
91469
Reduction - Reduction 3 [4]
⏷ Show the Full List of 12  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008588 Puerarin Puerarin metabolite M50 Hydrolysis - Hydrolysis Unclear [3]
MR008592 Puerarin Puerarin metabolite M21 Oxidation - Hydroxylation Unclear [3]
MR008594 Puerarin Puerarin-7-O-glucuronide Conjugation - Glucuronidation UGT1A1 ... [2]
MR008595 Puerarin Puerarin metabolite M37 Unclear - Unclear Unclear [3]
MR008596 Puerarin Puerarin metabolite M4 Unclear - Unclear Unclear [3]
MR008597 Puerarin Puerarin-4'-O-glucuronide Conjugation - Glucuronidation Unclear [4]
MR008598 Puerarin Daidzein-4',7'-di-O-sulfate Conjugation - Sulfation Unclear [4]
MR008599 Puerarin Daidzein-4'-O-sulfate Conjugation - Sulfation Unclear [4]
MR008593 Puerarin metabolite M21 Puerarin metabolite M55 Unclear - Unclear Unclear [3]
MR008589 Puerarin metabolite M50 Dihydrodaidzein Reduction - Reduction Unclear [4]
MR008591 Puerarin metabolite M50 Puerarin metabolite M63 Unclear - Unclear Unclear [3]
MR008590 Dihydrodaidzein Equol Reduction - Reduction 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
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A10 (UGT1A10) DME0075 Homo sapiens
UD110_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A7 (UGT1A7) DME0065 Homo sapiens
UD17_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DME0042 Homo sapiens
UD19_HUMAN
2.4.1.17
[2]
⏷ Show the Full List of 7  DME(s)
References
1 ClinicalTrials.gov (NCT00854724) Puerarin Effects on Alcohol Drinking. U.S. National Institutes of Health.
2 UDP-glucuronosyltransferase 1A1 is the principal enzyme responsible for puerarin metabolism in human liver microsomes
3 Rapid profiling and identification of puerarin metabolites in rat urine and plasma after oral administration by UHPLC-LTQ-Orbitrap mass spectrometer
4 Pharmacokinetics and drug delivery systems for puerarin, a bioactive flavone from traditional Chinese medicine

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