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

General Information of Drug (ID: DR1975)
Drug Name
Hydroxyestrone
Synonyms
Catecholestrone; LMST02010032; SCHEMBL222517; UQS3A06ILY; ZINC4096681; 2,3-Dihydroxyestra-1,3,5(10)-trien-17-one; 2,3-dihydroxy-estra-1,3,5(10)-trien-17-one; 2-HYDROXYESTRONE; 2-Hydroxy Estrone; 2-Hydroxyestrone; 2-OHE1; 362-06-1; 362H061; AC1L99N9; AKOS030254485; C-44096; C05298; CCRIS 9276; CHEBI:1156; CHEMBL1627343; CTK4H6079; DTXSID80904315; Estra-1,3,5(1)-trien-17-one, 2,3-dihydroxy-; Estra-1,3,5(10)-trien-17-one, 2,3-dihydroxy-; Estra-1,3,5(10)-trien-17-one,2,3-dihydroxy-; UNII-UQS3A06ILY
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 286.4 Topological Polar Surface Area 57.5
Heavy Atom Count 21 Rotatable Bond Count 0
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
440623
ChEBI ID
CHEBI:1156
CAS Number
362-06-1
Formula
C18H22O3
Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O
InChI
1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKey
SWINWPBPEKHUOD-JPVZDGGYSA-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
2-hydroxyestrone 2-glucuronide DM006539
14016224
Conjugation - O-glucuronidation 1 [3]
2-methoxyestrone DM000872
440624
Conjugation - O-methylation 1 [2]
3-O-methoxyestrone DM006540
13831793
Conjugation - O-methylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007047 Hydroxyestrone 2-hydroxyestrone 2-glucuronide Conjugation - O-glucuronidation UGT1A1 ... [3]
MR007048 Hydroxyestrone 2-Methoxyestrone Conjugation - O-methylation COMT [2]
MR007049 Hydroxyestrone 3-O-methoxyestrone Conjugation - O-methylation COMT [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Catechol O-methyltransferase (COMT) DME0043 Homo sapiens
COMT_HUMAN
2.1.1.6
[2]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A10 (UGT1A10) DME0075 Homo sapiens
UD110_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A8 (UGT1A8) DME0064 Homo sapiens
UD18_HUMAN
2.4.1.17
[3]
⏷ Show the Full List of 6  DME(s)
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Km = 0.021 microM
UD16_HUMAN
[3]
References
1 National Center for Advancing Translational Science-Inxight: drug (UQS3A06ILY)
2 BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
3 Structural and functional studies of UDP-glucuronosyltransferases. Drug Metab Rev. 1999 Nov;31(4):817-99.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.