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]
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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
CAS Number: 75187-63-2
TTD ID: D09FDZ
INTEDE ID: DR2148

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]

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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 Interaction Atlas (MIA)

MIA Detail

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
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

Molecular Expression Atlas (MEA)

MEA Detail

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.