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]
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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: 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: CHEBI:50399
CAS Number: 485-63-2
TTD ID: D0J5DN

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 Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[2]
ATP-binding cassette sub-family C member 2 (ABCC2)	OTJSIGV5	MRP2_HUMAN	Gene/Protein Processing	[2]
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[2]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[2]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Gene/Protein Processing	[2]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[2]
Multidrug resistance-associated protein 1 (ABCC1)	OTGUN89S	MRP1_HUMAN	Gene/Protein Processing	[2]

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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	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.