Details of the Drug

General Information of Drug (ID: DM5ACNU)

Drug Name

2'-hydroxy-3,4,5-trimethoxychalcone

Synonyms

Crotaoprostrin; 2'-hydroxy-3,4,5-trimethoxychalcone; CHEMBL521653; 2'-Hydroxy-3,4,5-methoxychalcone; (E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; (2E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; 59817-22-0; 142955-68-8; NSC331924; AC1NWOUH; MLS001049027; SCHEMBL5423339; MolPort-000-450-785; SRSBUHVXNLHWHU-CMDGGOBGSA-N; HMS2268N22; ZINC4042476; ZX-AT026929; LMPK12120198; STK888527; BDBM50257726; AKOS002181958; NSC-331924; NSC 331924; 2''-hydroxy-3,4,5-trimethoxychalcone; SMR000387055

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

314.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H18O5
IUPAC Name: (E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=CC=C2O
InChI: InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N

Cross-matching ID

PubChem CID: 5709436
CAS Number: 59817-22-0
TTD ID: D0Q4CT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Inhibitory activity of prostaglandin E2 production by the synthetic 2'-hydroxychalcone analogues: Synthesis and SAR study. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1650-3.