Details of the Drug

General Information of Drug (ID: DMW3QGJ)

Drug Name
LM-94
Synonyms
Bilcolic; Bilicante; Hymecromone; Cantabilin; Cantabiline; Cholestil; Cholonerton; Coumarin 4; Crodimon; Cumarote-C; Eurogale; Himecromona; Hymecromon; Hymecromonum; Imecromone; Imecromone [DCIT]; Medilla; Mendiaxon; Omega 127; Pilot 447; Resocyanine; beta-Methylumbelliferone; 2H-1-Benzopyran-2-one, 7-hydroxy-4-methyl-; 4-MU; 4-Methyl-7-hydroxycoumarin; 4-Methylumbelliferon; 4-methylumbelliferone; 7-HYDROXY-4-METHYLCOUMARIN; 7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran; 7-Hydroxy-4-methyl-2H-chromen-2-one; 90-33-5; LM 94; NSC 19026; NSC 9408
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 176.17
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H8O3
IUPAC Name
7-hydroxy-4-methylchromen-2-one
Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O
InChI
HSHNITRMYYLLCV-UHFFFAOYSA-N
InChIKey
1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Cross-matching ID
PubChem CID
5280567
ChEBI ID
CHEBI:17224
CAS Number
90-33-5
DrugBank ID
DB07118
INTEDE ID
DR0841
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [1]
UDP-glucuronosyltransferase 1A9 (UGT1A9) DE85D2P UD19_HUMAN Substrate [2]
UDP-glucuronosyltransferase 1A6 (UGT1A6) DESD26P UD16_HUMAN Substrate [3]
UDP-glucuronosyltransferase 1A4 (UGT1A4) DELOY3P UD14_HUMAN Substrate [3]
UDP-glucuronosyltransferase 2B11 (UGT2B11) DE7TIN4 UDB11_HUMAN Substrate [4]
UDP-glucuronosyltransferase 1A5 (UGT1A5) DEPF954 UD15_HUMAN Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cellular tumor antigen p53 (TP53) OTIE1VH3 P53_HUMAN Gene/Protein Processing [6]
Sulfotransferase 1A1 (SULT1A1) OT0K7JIE ST1A1_HUMAN Biotransformations [7]
UDP-glucuronosyltransferase 1-6 OTGTQ2C9 UD16_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A1 OTH1C8OJ UD11_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A10 OTOTZVEY UD110_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A3 OTUEOER3 UD13_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A7 OTY4JJ32 UD17_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A8 OTTMABBG UD18_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 1A9 OTPCHAFX UD19_HUMAN Gene/Protein Processing [8]
UDP-glucuronosyltransferase 2A1 OTL98JZE UD2A1_HUMAN Biotransformations [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 In vitro inhibitory effects of non-steroidal anti-inflammatory drugs on 4-methylumbelliferone glucuronidation in recombinant human UDP-glucuronosyltransferase 1A9--potent inhibition by niflumic acid. Biopharm Drug Dispos. 2006 Jan;27(1):1-6.
2 The "albumin effect" and drug glucuronidation: bovine serum albumin and fatty acid-free human serum albumin enhance the glucuronidation of UDP-glucuronosyltransferase (UGT) 1A9 substrates but not UGT1A1 and UGT1A6 activities. Drug Metab Dispos. 2008 Jun;36(6):1056-62.
3 Identification of aspartic acid and histidine residues mediating the reaction mechanism and the substrate specificity of the human UDP-glucuronosyltransferases 1A. J Biol Chem. 2007 Dec 14;282(50):36514-24.
4 cDNA cloning and expression of two new members of the human liver UDP-glucuronosyltransferase 2B subfamily. Biochem Biophys Res Commun. 1993 Jul 15;194(1):496-503.
5 A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding. FEBS Lett. 2018 Jun;592(11):1837-1846.
6 Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation. Arch Toxicol. 2022 Jul;96(7):1975-1987. doi: 10.1007/s00204-022-03291-5. Epub 2022 Apr 18.
7 Enzymatic characterization and interspecies difference of phenol sulfotransferases, ST1A forms. Drug Metab Dispos. 2001 Mar;29(3):274-81.
8 Assessment of the inhibition potential of Licochalcone A against human UDP-glucuronosyltransferases. Food Chem Toxicol. 2016 Apr;90:112-22.
9 Characterization of UDP-glucuronosyltransferase 2A1 (UGT2A1) variants and their potential role in tobacco carcinogenesis. Pharmacogenet Genomics. 2011 Feb;21(2):55-65. doi: 10.1097/FPC.0b013e328341db05.