Details of the Drug

General Information of Drug (ID: DMH0G8W)

Drug Name

KURARINONE

Synonyms

(-)-kurarinone; Kurarinone; CHEMBL243796; SCHEMBL10307523; BDBM50208612

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): 1

Molecular Weight (mw)

438.5

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H30O6
IUPAC Name: (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Canonical SMILES: CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C
InChI: InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
InChIKey: LTTQKYMNTNISSZ-MWTRTKDXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-secretase (BACE)	TT8JRS7	NOUNIPROTAC	Inhibitor	[2]
SLC5A2 messenger RNA (SLC5A2 mRNA)	TTF8JAT	SC5A2_HUMAN	Inhibitor	[1]
Sodium/glucose cotransporter 1 (SGLT1)	TT2UE56	SC5A1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Chimeric ERCC6-PGBD3 protein (ERCC6)	OT2QZKSF	ERPG3_HUMAN	Drug Response	[3]
DNA repair protein complementing XP-C cells	OTB09PXO	XPC_HUMAN	Drug Response	[3]

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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
SLC5A2 messenger RNA (SLC5A2 mRNA)	DTT	SLC5A2	3.26E-01	-0.09	-0.37
Sodium/glucose cotransporter 1 (SGLT1)	DTT	SLC5A1	9.67E-01	0.08	0.42

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Na+-glucose cotransporter (SGLT) inhibitory flavonoids from the roots of Sophora flavescens. Bioorg Med Chem. 2007 May 15;15(10):3445-9.
2	BACE1 inhibitory effects of lavandulyl flavanones from Sophora flavescens. Bioorg Med Chem. 2008 Jul 15;16(14):6669-74.
3	The endoperoxide ascaridol shows strong differential cytotoxicity in nucleotide excision repair-deficient cells. Toxicol Appl Pharmacol. 2012 Mar 15;259(3):302-10. doi: 10.1016/j.taap.2012.01.006. Epub 2012 Jan 17.