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

General Information of Drug (ID: DR2630)
Drug Name
Quercetin
Synonyms
Quercetin dihydrate; Quercetine; Quercetol; Quercitin; Quertin; Quertine; Sophoretin; T-Gelb bzw. grun 1; TNP00070; TNP00089; Xanthaurine; Cyanidelonon 1522; Flavin meletin; KSC-10-126; KSC-23-76; KUC104418N; KUC107684N; Kvercetin; Kvercetin [Czech]; LIM-5662; LNS-5662; Meletin; MixCom3_000183; Natural Yellow 10; Q 0125; Quercetin content; 2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one dihydrate; 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one; 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one; 3',4',5,7-Tetrahydroxyflavan-3-ol; 3',4',5,7-tetrahydroxyflavon-3-ol; 3,3',4',5,7-Pentahydroxyflavone dihydrate; 3,5,7,3',4'-Pentahydroxyflavone; 3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on; 3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one; C.I . natural yellow 10; C.I. 75670; C.I. Natural Yellow 10; C.I. Natural red 1; C.I. Natural yellow 10 & 13; CI Natural Yellow 10; CU-01000012502-3; P0042; QUE
Indication Hypertriglyceridaemia [ICD11: 5C80] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 302.23 Topological Polar Surface Area 127
Heavy Atom Count 22 Rotatable Bond Count 1
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
5280343
PubChem SID
3679 ; 74741 ; 596331 ; 820896 ; 821326 ; 841197 ; 3157247 ; 5183365 ; 7636346 ; 7884117 ; 7890165 ; 8137945 ; 8145679 ; 8149624 ; 8616230 ; 10318962 ; 10318963 ; 10589526 ; 11108251 ; 11111704 ; 11111705 ; 11111706 ; 11113933 ; 11120249 ; 11120737 ; 11121225 ; 11121719 ; 11122199 ; 11335660 ; 11360899 ; 11362822 ; 11362998 ; 11365384 ; 11365560 ; 11367946 ; 11368122 ; 11370875 ; 11370876 ; 11371563 ; 11373547 ; 11374432 ; 11376108 ; 11376284 ; 11387263 ; 11401319 ; 11446388 ; 11455076 ; 11455328 ; 11461871 ; 11466535
ChEBI ID
ChEBI:16243
CAS Number
117-39-5
TTD Drug ID
D0K8KX
Formula
C15H10O7
Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
InChI
1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKey
REFJWTPEDVJJIY-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
Isorhamnetin 3-Glucuronide-7-Sulfate metabolite DM004840
44259406
Multi-steps Reaction - Glucuronidation; sulfation 1 [4]
Isorhamnetin-3-glucuronide metabolite DM004839
5491630
Conjugation - Glucuronidation 1 [4]
Quercetin 3'-Sulfate metabolite DM004835
21676162
Conjugation - Sulfation 1 [4]
Quercetin 3,7-diglucuronide metabolite DM004837
44259246
Conjugation - Glucuronidation 1 [4]
Quercetin-3'-Glucuronide metabolite DM004838
11655911
Conjugation - Glucuronidation 1 [4]
Quercetin-3-Glucuronide metabolite DM004836
5274585
Conjugation - Glucuronidation 1 [4]
Quercetin-3-sulfate metabolite DM004834
5280362
Conjugation - Sulfation 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005206 Quercetin Quercetin-3-sulfate metabolite Conjugation - Sulfation Unclear [4]
MR005207 Quercetin Quercetin 3'-Sulfate metabolite Conjugation - Sulfation Unclear [4]
MR005208 Quercetin Quercetin-3-Glucuronide metabolite Conjugation - Glucuronidation Unclear [4]
MR005209 Quercetin Quercetin 3,7-diglucuronide metabolite Conjugation - Glucuronidation Unclear [4]
MR005210 Quercetin Quercetin-3'-Glucuronide metabolite Conjugation - Glucuronidation Unclear [4]
MR005211 Quercetin Isorhamnetin-3-glucuronide metabolite Conjugation - Glucuronidation Unclear [4]
MR005212 Quercetin Isorhamnetin 3-Glucuronide-7-Sulfate metabolite Multi-steps Reaction - Glucuronidation; sulfation Unclear [4]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1260 Clostridium perfringens Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1265 Escherichia coli Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1754 Enterococcus gilvus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1755 Lactobacillus acidophilus Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1756 Streptococcus lutetiensis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1757 Weissella confusa Not Available Not Available [3]
⏷ Show the Full List of 7  DME(s)
References
1 ClinicalTrials.gov (NCT04258410) Quercetin for Cardio-Skeletal Muscle Health and Estrogen Deficiency
2 In vitro catabolism of quercetin by human fecal bacteria and the antioxidant capacity of its catabolites. Food Nutr Res. 2014 Apr 15;58.
3 Isolation and identification of quercetin degrading bacteria from human fecal microbes. PLoS One. 2014 Mar 4;9(3):e90531.
4 Dietary Quercetin and Kaempferol: Bioavailability and Potential Cardiovascular-Related Bioactivity in Humans

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