Details of the Drug

General Information of Drug (ID: DMY13UR)

Drug Name

Kushenol N

Synonyms

NSC668937; Kushenol N; 2-(2,4-Dihydroxyphenyl)-3,7-dihydroxy-8-(2-isopropenyl-5-methyl-4-hexenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one; 102490-65-3; 4H-1-Benzopyran-4-one,2-(2,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-,(2R,3S)-; ACMC-20bulp; AC1Q6KJK; AC1L8I5S; CTK4A1130; DTXSID50327597; NSC-668937; NCI60_024046; 2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-(2-isopropenyl-5-methyl-hex-4-enyl)-5-methoxy-chroman-4-one

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)

454.5

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C26H30O7
IUPAC Name: 2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Canonical SMILES: CC(=CCC(CC1=C2C(=C(C=C1O)OC)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C
InChI: InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3
InChIKey: QKEDJCCCNZWOBS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 381851
CAS Number: 102490-65-3
TTD ID: D03VSQ
VARIDT ID: DR00954

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
SLC5A2 messenger RNA (SLC5A2 mRNA)	TTF8JAT	SC5A2_HUMAN	Inhibitor	[1]
Sodium/glucose cotransporter 1 (SGLT1)	TT2UE56	SC5A1_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
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)

MEA Detail

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References

1	Na+-glucose cotransporter (SGLT) inhibitory flavonoids from the roots of Sophora flavescens. Bioorg Med Chem. 2007 May 15;15(10):3445-9.