Details of the Drug | DrugMAP

General Information of Drug (ID: DM5O4X9)

Drug Name	Mycophenolic acid glucuronide
Synonyms	MPAG; Mycophenolic acid glucosiduronate; mycophenolic acid glucuronide; UNII-54TS5J9T0K; 54TS5J9T0K; AC1O5XMV; BYFGTSAYQQIUCN-HGIHDBQLSA-N; Mycophenolic Acid ; A-D-Glucuronide; ZINC13550000; (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[(E)-6-hydroxy-3-methyl-6-oxohex-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]oxane-2-carboxylic acid; 5-[(2E)-5-Carboxy-3-methyl-2-penten-1-yl]-1,3-dihydro-6-methoxy-7-methyl-3-oxo-4-isobenzofuranyl
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight			496.5
	Logarithm of the Partition Coefficient			Not Available
	Rotatable Bond Count			9
	Hydrogen Bond Donor Count			5
	Hydrogen Bond Acceptor Count			12
Chemical Identifiers	Formula C23H28O12 IUPAC Name (2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Canonical SMILES CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1 InChIKey BYFGTSAYQQIUCN-HGIHDBQLSA-N
Cross-matching ID	PubChem CID 6442661 CAS Number 31528-44-6 VARIDT ID DR01591

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[1]

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Molecular Interaction Atlas (MIA)

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References

1	Influence of drug transporters and UGT polymorphisms on pharmacokinetics of phenolic glucuronide metabolite of mycophenolic acid in Japanese renal transplant recipients. Ther Drug Monit. 2008 Oct;30(5):559-64.