Details of the Drug

General Information of Drug (ID: DM80GFL)

Drug Name
7,8,4'-trihydroxyisoflavone
Synonyms
7,8,4'-Trihydroxyisoflavone; 8-Hydroxydaidzein; 75187-63-2; 4',7,8-Trihydroxyisoflavone; 7,8-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one; 7,8-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-one; 7,8-Dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one; NSC678112; CHEMBL242739; NSC 678112; 4H-1-Benzopyran-4-one, 7,8-dihydroxy-3-(4-hydroxyphenyl)-; 7,4'-Trihydroxyisoflavone; AC1NV1M1; SCHEMBL571127; 7,8,4''-trihydroxyisoflavone; 4'',7,8-trihydroxyisoflavone; CTK5E1244; DTXSID20226169; MolPort-000-165-583; BMZFZTMWBCFKSS-UHFFFAOYSA-N
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
7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3O)O)O
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H
InChIKey
BMZFZTMWBCFKSS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5466139
ChEBI ID
CHEMBL242739
CAS Number
75187-63-2
TTD ID
D09FDZ
INTEDE ID
DR2148
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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-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Amylosucrase (AMS)
Main DME 		DEEZYQV Q1J0W0_DEIGD Substrate [2], [3]
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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 Potential industrial production of a well-soluble, alkaline-stable, and anti-inflammatory isoflavone glucoside from 8-hydroxydaidzein glucosylated by recombinant amylosucrase of Deinococcus geothermalis. Molecules. 2019 Jun 15;24(12). pii: E2236.
3 The complete genome and proteome of Laribacter hongkongensis reveal potential mechanisms for adaptations to different temperatures and habitats. PLoS Genet. 2009 Mar;5(3):e1000416.