Details of the Drug

General Information of Drug (ID: DMJD03I)

Drug Name
SCUTELLAREIN
Synonyms
Scutellarein; 529-53-3; 6-Hydroxyapigenin; 5,6,7,4'-Tetrahydroxyflavone; SCUTELLARTLN; 4',5,6,7-tetrahydroxyflavone; 4',5,6,7-Tetrahydroxyflavanone; UNII-P460GTI853; 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one; 5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; CHEBI:9062; 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; JVXZRQGOGOXCEC-UHFFFAOYSA-N; P460GTI853; 4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-; Q-100602; 2-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one; AC1NQYX1
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) 286.24
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H10O6
IUPAC Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
InChI
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
InChIKey
JVXZRQGOGOXCEC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281697
ChEBI ID
CHEMBL55415
CAS Number
529-53-3
TTD ID
D00LMG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Xanthine dehydrogenase/oxidase (XDH) TT7RJY8 XDH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of cow's milk xanthine oxidase by flavonoids. J Nat Prod. 1988 Mar-Apr;51(2):345-8.