Details of the Drug

General Information of Drug (ID: DMFKWRM)

Drug Name
DIHYDROXANTHOHUMOL
Synonyms
dihydroxanthohumol; alpha,beta-dihydroxanthohumol; MLS000863606; 4,2',4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone; CHEBI:66332; SMR000440746; a,b-Dihydroxanthohumol; MEGxp0_001797; CHEMBL510279; SCHEMBL15704299; BDBM76566; ACon1_000059; cid_10450920; HMS2267A19; LMPK12120536; 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one; NCGC00168833-01; BRD-K15951006-001-01-4; 2',4,4'-Trihydroxy-6'-methoxy-3'-prenyldihydrochalcone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 356.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H24O5
IUPAC Name
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)CCC2=CC=C(C=C2)O)O)C
InChI
InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3
InChIKey
SVTCZHIDEDUTBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10450920
ChEBI ID
CHEMBL510279
CAS Number
102448-00-0
TTD ID
D0L2AO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calpain-2 (CAPN2) TTG5QB7 CAN2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calpain-2 (CAPN2) DTT CAPN2 5.15E-14 0.35 1.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.