Details of the Drug

General Information of Drug (ID: DMA3N9R)

Drug Name
CIRSIMARITIN
Synonyms
Cirsimaritin; 6601-62-3; Scrophulein; Skrofulein; 4',5-Dihydroxy-6,7-dimethoxyflavone; 7-Methylcapillarisin; cirsimartin; 6,7-Dimethoxyscutellarein; CHEMBL348436; 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromen-4-one; CHEBI:81337; 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-; 6-Methoxygenkwanin; Flavone, 4',5-dihydroxy-6,7-dimethoxy-; AC1Q6AIG; AC1L4MLD; MLS000876998; cid_188323; MEGxp0_000498; SCHEMBL1663486; CTK2F4258; ACon1_000850; DTXSID00216220; PubChem SID: 26725076; MolPort-000-779-119
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) 314.29
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H14O6
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC
InChI
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
InChIKey
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
188323
ChEBI ID
CHEBI:81337
CAS Number
6601-62-3
TTD ID
D06NRZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Interactions of flavonoids and other phytochemicals with adenosine receptors. J Med Chem. 1996 Feb 2;39(3):781-8.