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

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEMBL253570
CAS Number: 489-35-0
TTD ID: D0Z7EL

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN (PTEN)	OTOWDUNT	PTEN_HUMAN	Gene/Protein Processing	[3]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Gene/Protein Processing	[4]

Molecular Interaction Atlas (MIA)

MIA Detail

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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	Screening of herbal constituents for aromatase inhibitory activity. Bioorg Med Chem. 2008 Sep 15;16(18):8466-70.
3	In Vitro and in Vivo Atheroprotective Effects of Gossypetin against Endothelial Cell Injury by Induction of Autophagy. Chem Res Toxicol. 2015 Feb 16;28(2):202-15. doi: 10.1021/tx5003518.
4	Dietary flavones and flavonoles are inhibitors of poly(ADP-ribose)polymerase-1 in pulmonary epithelial cells. J Nutr. 2007 Oct;137(10):2190-5. doi: 10.1093/jn/137.10.2190.