Details of the Drug

General Information of Drug (ID: DMWR0J1)

Drug Name

MORACHALCONE A

Synonyms

MORACHALCONE A; 76472-88-3; CHEMBL465880; SCHEMBL6818973; MolPort-035-705-759; BDBM50251013; LMPK12120119; ZINC14762498; W1241; 2,4,2'',4''-tetrahydroxy-3''-prenylchalcone; 2,2',4,4'-Tetrahydroxy-3'-(3-methyl-2-butenyl)chalcone

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)

340.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H20O5
IUPAC Name: (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
Canonical SMILES: CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C
InChI: InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
InChIKey: NXBYIJSAISXPKJ-WEVVVXLNSA-N

Cross-matching ID

PubChem CID: 9862769
CAS Number: 76472-88-3
TTD ID: D0U8JC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Aromatase inhibitors from Broussonetia papyrifera. J Nat Prod. 2001 Oct;64(10):1286-93.