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
• #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: CHEBI:66332
  CAS Number: 102448-00-0
  TTD ID: D0L2AO

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 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

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.