Details of the Drug

General Information of Drug (ID: DMN01PI)

• Drug Name: 3-(4-Hydroxy-phenyl)-4H-chromen-7-ol
• Synonyms: CHEMBL195560; 4h-1-benzopyran-7-ol,3-(4-hydroxyphenyl)-; 232261-61-9; isophenoxodiol; 3-(4-Hydroxy-phenyl)-4H-chromen-7-ol; SCHEMBL3755117; BDBM50166895; ZINC13643803; KB-290777; US8552057, 4

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); 240.25
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H12O3
  IUPAC Name: 3-(4-hydroxyphenyl)-4H-chromen-7-ol
  Canonical SMILES: C1C2=C(C=C(C=C2)O)OC=C1C3=CC=C(C=C3)O
  InChI: InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8-9,16-17H,7H2
  InChIKey: QCNUDDPWPNUALZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11356877
  TTD ID: D0K0TR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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

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
Estrogen receptor beta (ESR2)	DTT	ESR2	2.09E-01	-0.06	-0.17

References

• [1] Structure-based virtual screening for plant-based ERbeta-selective ligands as potential preventative therapy against age-related neurodegenerative ... J Med Chem. 2005 May 19;48(10):3463-6.