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

General Information of Drug (ID: DR1977)
Drug Name
BRN-1999480
Synonyms
4-Hydroxyestrone; SCHEMBL223170; (8R,9S,13S,14S)-3,4-Dihydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one; 1,3,5(10)-Estratriene-3,4-diol-17-one; 3,4-Dihydroxyestra-1,3,5(10)-trien-17-one; 3,4-dihydroxy-1,3,5(10)-estratrien-17-one; 3,4-dihydroxy-estra-1,3,5(10)-trien-17-one; 3131-23-5; 3MN57C55S2; 4-Hydroxy Estrone; 4-Hydroxy-Estrone; BIDD:ER0089; BRN 1999480; CCRIS 9275; CHEBI:87602; ESTRA-1,3,5(10)-TRIEN-17-ONE, 3,4-DIHYDROXY-; UNII-3MN57C55S2; estra-1,3,5(10)-triene-3,4-diol-17-one
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
9971251
ChEBI ID
CHEBI:87602
CAS Number
3131-23-5
Formula
C18H22O3
Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)O
InChI
1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
InChIKey
XQZVQQZZOVBNLU-QDTBLXIISA-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
Glucuronidation of 4-hydroxyestrone DM006954 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007569 BRN-1999480 Glucuronidation of 4-hydroxyestrone Unclear UGT2B7 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B7 (UGT2B7) DME0040 Homo sapiens
UD2B7_HUMAN
2.4.1.17
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Km = 0.014 microM
UD16_HUMAN
[2]
References
1 4 Hydroxyestrone related terms.
2 Structural and functional studies of UDP-glucuronosyltransferases. Drug Metab Rev. 1999 Nov;31(4):817-99.
3 Expression of UGT2B7, a UDP-glucuronosyltransferase implicated in the metabolism of 4-hydroxyestrone and all-trans retinoic acid, in normal human breast parenchyma and in invasive and in situ breast cancers

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