General Information of Drug (ID: DMKJWGP)

Drug Name
NSC-407228
Synonyms
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one; 2957-21-3; 520-29-6; CHEMBL74852; NSC407228; 5-Hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one; 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one; 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-; Sakauranetin; AC1L88VP; MLS000876793; SCHEMBL555541; MEGxp0_000557; ACon1_000001; CTK7A0392; DJOJDHGQRNZXQQ-UHFFFAOYSA-N; MolPort-000-165-376; HMS2271F13; BDBM50049387; ANW-46713
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) 286.28
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H14O5
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Canonical SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
InChIKey
DJOJDHGQRNZXQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
348130
CAS Number
2957-21-3
UNII
3O38P61299
DrugBank ID
DB08517
TTD ID
D07IYH

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.