Details of the Drug

General Information of Drug (ID: DM5QEUC)

• Drug Name: 2,6-dihydroxy-1,7-dimethoxyxanthone
• Synonyms: calophymembranol A; 2,6-dihydroxy-1,7-dimethoxyxanthone; CHEMBL463769; AC1NRZXJ; BDBM50269644; 2,6-dihydroxy-1,7-dimethoxyxanthen-9-one

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); 288.25
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C15H12O6
  IUPAC Name: 2,6-dihydroxy-1,7-dimethoxyxanthen-9-one
  Canonical SMILES: COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3OC)O)O
  InChI: InChI=1S/C15H12O6/c1-19-12-5-7-11(6-9(12)17)21-10-4-3-8(16)15(20-2)13(10)14(7)18/h3-6,16-17H,1-2H3
  InChIKey: SROSPGQNFCAFNO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5326145
  TTD ID: D0S7LD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_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
Prostaglandin G/H synthase 2 (COX-2)	DTT	PTGS2	7.93E-04	-0.29	-0.34

References

• [1] Selective cyclooxygenase-2 inhibitors from Calophyllum membranaceum. J Nat Prod. 2005 Oct;68(10):1514-8.