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

General Information of Drug (ID: DR5476)
Drug Name
Guggulsterone
Synonyms
Guggulsterone E; (E)-Guggulsterone; E-Guggulsterone; Guggulsterones E; trans-Guggulsterone; 39025-24-6; Pregna-4,17-diene-3,16-dione; UNII-9B259YE66O; (17E)-Pregna-4,17(20)-diene-3,16-dione; Z-Guggulsterone; CHEMBL402063; 95975-55-6; 9B259YE66O; (8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione; E-Guggulsteron; Pregna-4,17(20)-diene-3,16-dione; Guggulsterone, (E)-; Guglip; Z/E-Guggulsterone; Pregna-4,17(20)-diene-3,16-dione, (17E)-; Guggulsterone E; Guggulsterones Z; Cis-Guggulsterone; Trans-Guggulsterone; (17E)-pregna-4,17-diene-3,16-dione; (17Z)-Pregna-4,17(20)-diene-3,16-dione; (17Z)-pregna-4,17-diene-3,16-dione; (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione; (Z)-Guggulsterone; 4,17(20)-cis-Pregnadiene-3,16-dione; E-GUGGULSTERONE
Indication Osteoarthritis [ICD11: FA00-FA05] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 312.4 Topological Polar Surface Area 34.1
Heavy Atom Count 23 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
6450278
ChEBI ID
CHEBI:135338
CAS Number
39025-23-5
TTD Drug ID
D0G8BV
Formula
C21H28O2
Canonical SMILES
C/C=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
InChIKey
WDXRGPWQVHZTQJ-OSJVMJFVSA-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
CP-161,320 DM018588 N. A. Unclear - Unclear 1 [2]
CP-324,028 trace DM018592 N. A. Unclear - Unclear 1 [2]
Diacid DM014901
6488
Unclear - Unclear 1 [2]
Ester glucuronide DM018590 N. A. Unclear - Unclear 1 [2]
Guggulsterone Metabolite M1 DM018568 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M10 DM018574 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M11 DM018575 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M12 DM018576 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M13 DM018577 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M14 DM015425
5150536
Unclear - Unclear 1 [3]
Guggulsterone Metabolite M15 DM015992
21718189
Unclear - Unclear 1 [3]
Guggulsterone Metabolite M16 DM018578 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M2 DM015987
21606753
Unclear - Unclear 1 [3]
Guggulsterone Metabolite M3 DM015858
14064325
Unclear - Unclear 1 [3]
Guggulsterone Metabolite M4 DM016581
130891479
Unclear - Unclear 1 [3]
Guggulsterone Metabolite M5 DM018569 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M6 DM018570 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M7 DM018571 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M8 DM018572 N. A. Unclear - Unclear 1 [3]
Guggulsterone Metabolite M9 DM018573 N. A. Unclear - Unclear 1 [3]
Hydroxy carboxylic acid DM018591 N. A. Unclear - Unclear 1 [2]
N-sulfate DM016488
101700645
Unclear - Unclear 1 [2]
Easter glucuronide of CP-161,320 DM018589 N. A. Unclear - Unclear 2 [2]
⏷ Show the Full List of 23  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010659 Guggulsterone Guggulsterone Metabolite M1 Unclear - Unclear Unclear [3]
MR010660 Guggulsterone Guggulsterone Metabolite M2 Unclear - Unclear Unclear [3]
MR010661 Guggulsterone Guggulsterone Metabolite M3 Unclear - Unclear Unclear [3]
MR010662 Guggulsterone Guggulsterone Metabolite M4 Unclear - Unclear Unclear [3]
MR010663 Guggulsterone Guggulsterone Metabolite M5 Unclear - Unclear Unclear [3]
MR010664 Guggulsterone Guggulsterone Metabolite M6 Unclear - Unclear Unclear [3]
MR010665 Guggulsterone Guggulsterone Metabolite M7 Unclear - Unclear Unclear [3]
MR010666 Guggulsterone Guggulsterone Metabolite M8 Unclear - Unclear Unclear [3]
MR010667 Guggulsterone Guggulsterone Metabolite M9 Unclear - Unclear Unclear [3]
MR010668 Guggulsterone Guggulsterone Metabolite M10 Unclear - Unclear Unclear [3]
MR010669 Guggulsterone Guggulsterone Metabolite M11 Unclear - Unclear Unclear [3]
MR010670 Guggulsterone Guggulsterone Metabolite M12 Unclear - Unclear Unclear [3]
MR010671 Guggulsterone Guggulsterone Metabolite M13 Unclear - Unclear Unclear [3]
MR010672 Guggulsterone Guggulsterone Metabolite M14 Unclear - Unclear Unclear [3]
MR010673 Guggulsterone Guggulsterone Metabolite M15 Unclear - Unclear Unclear [3]
MR010674 Guggulsterone Guggulsterone Metabolite M16 Unclear - Unclear Unclear [3]
MR010691 Guggulsterone CP-161,320 Unclear - Unclear Unclear [2]
MR010693 Guggulsterone Ester glucuronide Unclear - Unclear Unclear [2]
MR010694 Guggulsterone Hydroxy carboxylic acid Unclear - Unclear Unclear [2]
MR010695 Guggulsterone Diacid Unclear - Unclear Unclear [2]
MR010696 Guggulsterone N-sulfate Unclear - Unclear Unclear [2]
MR010697 Guggulsterone CP-324,028 trace Unclear - Unclear Unclear [2]
MR010692 CP-161,320 Easter glucuronide of CP-161,320 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 23 MR(s)
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2745).
2 Pharmacokinetics and metabolism of single oral doses of trovafloxacin
3 In-vitro metabolism, CYP profiling and metabolite identification of E- and Z- guggulsterone, a potent hypolipidmic agent

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