Dehydroxybisdethiobis(methylthio)gliotoxin

Details

• Internal ID: 955a7bff-5608-46d6-90d2-e34c9e37c038
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3R,5aS,6S,10aR)-6-hydroxy-2,3-dimethyl-3,10a-bis(methylsulfanyl)-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione
• SMILES (Canonical): CC1(C(=O)N2C3C(C=CC=C3CC2(C(=O)N1C)SC)O)SC
• SMILES (Isomeric): C[C@]1(C(=O)N2[C@@H]3[C@H](C=CC=C3C[C@]2(C(=O)N1C)SC)O)SC
• InChI: InChI=1S/C15H20N2O3S2/c1-14(21-3)12(19)17-11-9(6-5-7-10(11)18)8-15(17,22-4)13(20)16(14)2/h5-7,10-11,18H,8H2,1-4H3/t10-,11-,14+,15+/m0/s1
• InChI Key: LMIKSOSZXIDKTM-UOVKNHIHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₃S₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.09153485 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.60

Synonyms

• Dehydroxybisdethiobis(methylthio) gliotoxin
• (3R,5aS,6S,10aR)-6-hydroxy-2,3-dimethyl-3,10a-bis(methylsulfanyl)-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.93%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.71%	93.40%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.24%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11588145
• LOTUS: LTS0066003
• wikiData: Q77573264