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General Information of Drug (ID: DMONQYZ)

Drug Name	Gliotoxin
Synonyms	gliotoxin; 67-99-2; Aspergillin; UNII-5L648PH06K; CCRIS 4025; Gliotoxin from Gliocladium fimbriatum; NSC 102866; BRN 0050675; AI3-62383; CHEBI:5385; CHEMBL331627; S.N. 12870; Gliotoxin, Gladiocladium fimbriatum; 5L648PH06K; 10H-3,10a-Epidithiopyrazino(1,2-a)indole-1,4-dione, 2,3,5a,6-tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-; Gliotoxins; 10H-3,10a-Epidithiopyrazino(1,2-a)indole-1,4-dione, 2,3,5a,6-hydroxy-3- (hydroxymethyl)-2-methyl-, (3R-(3-alpha,5a-beta,6-beta,10a-alpha))-
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)			326.4
	Logarithm of the Partition Coefficient (xlogp)			-0.7
	Rotatable Bond Count (rotbonds)			1
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			6
Chemical Identifiers	Formula C13H14N2O4S2 IUPAC Name (1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione Canonical SMILES CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 InChIKey FIVPIPIDMRVLAY-RBJBARPLSA-N
Cross-matching ID	PubChem CID 6223 ChEBI ID CHEBI:5385 CAS Number 67-99-2 TTD ID D0N1XD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interferon gamma (IFNG)	OTXG9JM7	IFNG_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Gliotoxin inhibits neointimal hyperplasia after vascular injury in rats. J Vasc Res. 2009;46(4):278-89.
2	The mycotoxins citrinin, gliotoxin, and patulin affect interferon-gamma rather than interleukin-4 production in human blood cells. Environ Toxicol. 2002;17(3):211-8. doi: 10.1002/tox.10050.