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

General Information of Drug (ID: DR3270)
Drug Name
BAICALEIN
Synonyms
baicalein; 491-67-8; 5,6,7-Trihydroxyflavone; 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one; Noroxylin; Biacalein; BaiKalein; Baicelein; UNII-49QAH60606; NSC661431; NSC 661431; CHEMBL8260; 5,6,7-trihydroxy-2-phenylchromen-4-one; CHEBI:2979; FXNFHKRTJBSTCS-UHFFFAOYSA-N; MFCD00017459; 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-; 49QAH60606; 5,7-Trihydroxyflavone; 5,6,7-trihydroxy-2-phenyl-chromen-4-one; Sho-saiko-to; SMR000112462; SR-01000597499; Baicalein, 8; Baicalein,(S); 3WL; Baicalein, 14; Baicalein, 98%; AC1NQYPP; Tocris-1761
Indication Influenza virus infection [ICD11: 1E30-1E32] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 270.24 Topological Polar Surface Area 87
Heavy Atom Count 20 Rotatable Bond Count 1
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
5281605
ChEBI ID
CHEBI:2979
CAS Number
491-67-8
TTD Drug ID
D00YEV
Formula
C15H10O5
Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
InChI
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
InChIKey
FXNFHKRTJBSTCS-UHFFFAOYSA-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
BAICALEIN metabolite M1 DM015446
5320315
Unclear - Unclear 1 [3]
Baicalein-6-O-glucuronide DM016350
73981738
Unclear - Unclear 1 [3]
Baicalein-7-O-glucuronide DM015359
1549028
Unclear - Unclear 1 [3]
Baicalein-O-di-glucuronide DM016349
73821025
Unclear - Unclear 1 [3]
Baicalein-O-glucose-O-glucuronoide DM017417 N. A. Unclear - Unclear 1 [3]
Baicalein-O-glucuronide-O-sulfate DM017418 N. A. Unclear - Unclear 1 [3]
Baicalein-O-sulfate DM015575
9950264
Unclear - Unclear 1 [3]
Methyl-O-baicalein-O-sulfate DM017419 N. A. Unclear - Unclear 1 [3]
Methyl-O-baicalein-O-glucuronide DM015878
14655551
Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008611 BAICALEIN BAICALEIN metabolite M1 Unclear - Unclear COMT [3]
MR008613 BAICALEIN Baicalein-7-O-glucuronide Unclear - Unclear UGT1A9 ... [3]
MR008614 BAICALEIN Baicalein-O-di-glucuronide Unclear - Unclear Unclear [3]
MR008615 BAICALEIN Baicalein-6-O-glucuronide Unclear - Unclear Unclear [3]
MR008616 BAICALEIN Baicalein-O-glucose-O-glucuronoide Unclear - Unclear Unclear [3]
MR008617 BAICALEIN Baicalein-O-glucuronide-O-sulfate Unclear - Unclear Unclear [3]
MR008618 BAICALEIN Baicalein-O-sulfate Unclear - Unclear Unclear [3]
MR008619 BAICALEIN Methyl-O-baicalein-O-sulfate Unclear - Unclear Unclear [3]
MR008612 BAICALEIN metabolite M1 Methyl-O-baicalein-O-glucuronide Unclear - Unclear UGT [3]
⏷ Show the Full List of 9 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 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_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]
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[2]
⏷ Show the Full List of 6  DME(s)
References
1 ClinicalTrials.gov (NCT03830684) A Randomized, Double-blind, Placebo-controlled, Multicenter and Phase IIa Clinical Trial for the Effectiveness and Safety of Baicalein Tablets in the Treatment of Improve Other Aspects of Healthy Adult With Influenza Fever. U.S. National Institutes of Health.
2 Involvement of UDP-glucuronosyltransferases in the extensive liver and intestinal first-pass metabolism of flavonoid baicalein
3 Hepatic metabolism and disposition of baicalein via the coupling of conjugation enzymes and transporters-in vitro and in vivo evidences

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