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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
3	An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.