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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
3	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
6	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
7	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.