Details of the Drug

General Information of Drug (ID: DM8MD52)

Drug Name
HERBACETIN
Synonyms
Herbacetin; 527-95-7; CHEMBL611029; 8-Hydroxykaempferol; 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one; 3,4',5,7,8-Pentahydroxyflavone; 2-(4-hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one; PubChem9861; C02806; AC1NQX74; SCHEMBL872691; Herbacetin, > DTXSID70415061; ZDOTZEDNGNPOEW-UHFFFAOYSA-N; MolPort-019-998-217; 3,5,7,8,4'-Pentahydroxyflavone; ZINC6536276; 8144AH; LMPK12113149; BDBM50304350; AKOS030573690; FT-0688291; A829256; 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
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) 302.23
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H10O7
IUPAC Name
3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O
InChI
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
InChIKey
ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280544
ChEBI ID
CHEBI:27673
CAS Number
527-95-7
TTD ID
D09YVT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Neuraminidase inhibitory activities of flavonols isolated from Rhodiola rosea roots and their in vitro anti-influenza viral activities. Bioorg Med Chem. 2009 Oct 1;17(19):6816-23.