Details of the Drug

General Information of Drug (ID: DMMT05U)

Drug Name
GOSSYPETIN
Synonyms
Gossypetin; Articulatidin; Equisporol; 489-35-0; 3,5,7,8,3',4'-Hexahydroxyflavone; UNII-SET4M23ZTM; 3,3',4',5,7,8-Hexahydroxyflavone; SET4M23ZTM; 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one; CHEMBL253570; 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one; CHEBI:16400; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-; 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromen-4-one; PubChem9855; AC1NQXCW; BSPBio_002552; SPECTRUM1505143; SCHEMBL157033; BDBM26655; DTXSID50197631
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): 1 Molecular Weight (mw) 318.23
Topological Polar Surface Area (xlogp) 1.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H10O8
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
InChI
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
InChIKey
YRRAGUMVDQQZIY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280647
ChEBI ID
CHEBI:16400
CAS Number
489-35-0
TTD ID
D0Z7EL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [2]
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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2 Screening of herbal constituents for aromatase inhibitory activity. Bioorg Med Chem. 2008 Sep 15;16(18):8466-70.
3 Effective aromatase inhibition by anastrozole in a patient with gonadotropin-independent precocious puberty in McCune-Albright syndrome. J Pediatr Endocrinol Metab. 2002;15 Suppl 3:945-8.
4 Aromatase inhibitors--theoretical concept and present experiences in the treatment of endometriosis. Zentralbl Gynakol. 2003 Jul-Aug;125(7-8):247-51.
5 Aminoglutethimide-induced protein free radical formation on myeloperoxidase: a potential mechanism of agranulocytosis. Chem Res Toxicol. 2007 Jul;20(7):1038-45.
6 Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem. 2005 Nov 17;48(23):7282-9.
7 Aromatase inhibitors for male infertility. J Urol. 2002 Feb;167(2 Pt 1):624-9.
8 Toremifene-atamestane; alone or in combination: predictions from the preclinical intratumoral aromatase model. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):1-7.
9 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.
10 Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
11 Emerging drugs in neuropathic pain. Expert Opin Emerg Drugs. 2007 Mar;12(1):113-26.
12 Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
13 Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
14 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
15 Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
16 US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
17 CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.