Details of the Drug

General Information of Drug (ID: DM5JV8G)

Drug Name
7,3',4'-trihydroxyisoflavone
Synonyms
3',4',7-Trihydroxyisoflavone; 3'-Hydroxydaidzein; 485-63-2; 3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one; 7,3',4'-Trihydroxyisoflavone; UNII-T08Y239E7Y; CHEMBL13486; CHEBI:50399; 3',4',7-trihydroxy isoflavone; DDKGKOOLFLYZDL-UHFFFAOYSA-N; 3'',4'',7-trihydroxyisoflavone; T08Y239E7Y; 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one; 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one; 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-7-hydroxy-; 47X; Orita-13; 3l5r; AC1NR4TZ; SCHEMBL73012; BIDD:ER0118; GTPL9985
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): 0 Molecular Weight (mw) 270.24
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10O5
IUPAC Name
3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Canonical SMILES
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
InChIKey
DDKGKOOLFLYZDL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5284648
ChEBI ID
CHEMBL50399
CAS Number
485-63-2
TTD ID
D0J5DN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [2]
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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
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Natural ortho-dihydroxyisoflavone derivatives from aged Korean fermented soybean paste as potent tyrosinase and melanin formation inhibitors. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1162-4.
2 7,3',4'-Trihydroxyisoflavone modulates multidrug resistance transporters and induces apoptosis via production of reactive oxygen species. Toxicology. 2012 Dec 16;302(2-3):221-32. doi: 10.1016/j.tox.2012.08.003. Epub 2012 Aug 15.