Details of the Drug

General Information of Drug (ID: DMX2084)

Drug Name

GALLOCATECHIN GALLATE

Synonyms

(-)-Gallocatechin gallate; 4233-96-9; Gallocatechin gallate; (-)-Gallocatechol gallate; UNII-IRW3C4Y31Q; (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate; Gallocatechin gallate (Gcg); IRW3C4Y31Q; CHEMBL264938; (-)-gallocatechin-3-O-gallate; (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate); [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate; Benzoic acid, 3,4,5-trihydroxy-, 3,

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

458.4

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H18O11
IUPAC Name: [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
InChIKey: WMBWREPUVVBILR-GHTZIAJQSA-N

Cross-matching ID

PubChem CID: 5276890
ChEBI ID: CHEBI:156284
CAS Number: 5127-64-0
TTD ID: D07KXK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fatty acid synthase (FASN)	TT7AOUD	FAS_HUMAN	Inhibitor	[1]
Plasmodium Beta-hydroxyacyl-ACP dehydratase (Malaria FabZ)	TTHPFTS	Q965D7_PLAFA	Inhibitor	[1]
Plasmodium Enoyl-ACP reductase (Malaria fabI)	TTNX2CS	Q965D5_PLAFA	Inhibitor	[1]
Plasmodium Oxoacyl-[acyl-carrier protein] reductase (Malaria fabG)	TTBE4IR	Q965D6_PLAFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids. J Med Chem. 2006 Jun 1;49(11):3345-53.