Details of the Drug

General Information of Drug (ID: DMTQX92)

Drug Name
3,4-dihydroxyxanthone
Synonyms
3,4-Dihydroxyxanthone; 3,4-Dihydroxy-xanthone; 3,4-dihydroxyxanthen-9-one; CHEMBL446323; 39731-48-1; AC1NX8OR; SCHEMBL133422; 3,4-dihydroxy-xanthen-9-one; CTK4I1796; DTXSID20192815; YFVCSEXMOBEPQB-UHFFFAOYSA-N; 3,4-dihydroxy-9H-xanthen-9-one; 9H-Xanthen-9-one,3,4-dihydroxy-; ZINC15119047; BDBM50269645; 9H-Xanthen-9-one, 3,4-dihydroxy-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 228.2
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H8O4
IUPAC Name
3,4-dihydroxyxanthen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=C(C=C3)O)O
InChI
InChI=1S/C13H8O4/c14-9-6-5-8-11(15)7-3-1-2-4-10(7)17-13(8)12(9)16/h1-6,14,16H
InChIKey
YFVCSEXMOBEPQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5748382
CAS Number
39731-48-1
TTD ID
D0FQ3N

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 Interaction Atlas (MIA) 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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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