Details of the Drug

General Information of Drug (ID: DM1RM3H)

• Drug Name: 4',5,7-trihydroxy-6,8-dimethylisoflavone
• Synonyms: 4',5,7-Trihydroxy-6,8-dimethylisoflavone; CHEMBL512579; AC1LCTEG; SCHEMBL571136; BDBM50250906; 4'',5,7-trihydroxy-6,8-dimethylisoflavone; 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethylchromen-4-one; 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one; 5,7-Dihydroxy-3-(4-hydroxy-phenyl)-6,8-dimethyl-chromen-4-one; 4H-1-benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 298.29
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H14O5
  IUPAC Name: 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethylchromen-4-one
  Canonical SMILES: CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C)O
  InChI: InChI=1S/C17H14O5/c1-8-14(19)9(2)17-13(15(8)20)16(21)12(7-22-17)10-3-5-11(18)6-4-10/h3-7,18-20H,1-2H3
  InChIKey: VSEIMGCATUFLSE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 637048
  TTD ID: D0NN0V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Inhibitor	[1]

References

• [1] Isolation and structure elucidation of an isoflavone and a sesterterpenoic acid from Henriettella fascicularis. J Nat Prod. 2002 Dec;65(12):1749-53.