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

General Information of Drug (ID: DR0650)
Drug Name
Estrone sulfate
Synonyms
Conestoral; Estrone 3-sulfate; Estrone hydrogen sulfate; Estrone sulfate; Estrone sulphate; Par Estro; Premarin; QTL48N278K; estrone-3-sulfate; estrone-3-sulphate; 17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate; 3-Hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate; 481-97-0; CHEBI:17474; Estra-1(10),2,4-trien-17-one, 3-(sulfooxy)-; UNII-QTL48N278K; [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate; evex
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 350.4 Topological Polar Surface Area 89
Heavy Atom Count 24 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
3001028
ChEBI ID
CHEBI:17474
CAS Number
481-97-0
TTD Drug ID
D04AXP
Formula
C18H22O5S
Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey
JKKFKPJIXZFSSB-CBZIJGRNSA-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
Estradiol-17 beta DM000867
5757
Unclear 1 [9]
Estriol DM003060
5756
Unclear 1 [10]
Estrone DM003062
5870
Unclear 1 [11]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004241 Estrone sulfate Estrone Unclear Unclear [11]
MR004242 Estrone sulfate Estriol Unclear Unclear [10]
MR004243 Estrone sulfate Estradiol-17 beta Unclear Unclear [9]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
Sulfatase (sulF) DME1911 Parabacteroides johnsonii
A0A354WVI8_9BACT
3.1.6.1
[5]
Sulfatase (sulF) DME1919 Prevotella buccae
A0A1F0P5Q0_9BACT
3.1.6.1
[6] , [7]
Tyrosine-protein phosphatase STS1/TULA2 (UBASH3B) DME0430 Homo sapiens
UBS3B_HUMAN
3.1.3.48
[8]
⏷ Show the Full List of 6  DME(s)
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 4748).
2 Role of polymorphic human cytochrome P450 enzymes in estrone oxidation. Cancer Epidemiol Biomarkers Prev. 2006 Mar;15(3):551-8.
3 Pharmacogenomics of CYP2C9: functional and clinical considerations. J Pers Med. 2017 Dec 28;8(1).
4 Estrogen regulation of the cytochrome P450 3A subfamily in humans. J Pharmacol Exp Ther. 2004 Nov;311(2):728-35.
5 Parabacteroides pacaensis sp. nov. and Parabacteroides provencensis sp. nov., two new species identified from human gut microbiota. New Microbes New Infect. 2020 Jan 7;34:100642.
6 Two rheumatoid arthritis-specific autoantigens correlate microbial immunity with autoimmune responses in joints. J Clin Invest. 2017 Aug 1;127(8):2946-2956.
7 Regulating gut flora dysbiosis in obese mice by electroacupuncture. Am J Chin Med. 2018 Oct 4:1-17.
8 Steroid sulfatase: a pivotal player in estrogen synthesis and metabolism. Mol Cell Endocrinol. 2011 Jul 4;340(2):154-60.
9 Metabolism of estrone sulfate by normal breast tissue: influence of menopausal status and oral contraceptives
10 DrugBank(Pharmacology-Metabolism):Estrone sulfate
11 Estrone Sulfate Transport and Steroid Sulfatase Activity in Colorectal Cancer: Implications for Hormone Replacement Therapy

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