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]
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
PubChem CID
11982640
ChEBI ID
CHEMBL453641
CAS Number
34981-26-5
TTD ID
D01PNM
VARIDT ID
DR00951
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]

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]
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.