Thiolactomycin

Details

• Internal ID: c6bbc1f3-6658-44d3-b171-e567ead2ab68
• Taxonomy: Organoheterocyclic compounds > Dihydrothiophenes
• IUPAC Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
• InChI: InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
• InChI Key: SYQNUQSGEWNWKV-XUIVZRPNSA-N
• Popularity: 138 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂S
• Molecular Weight: 210.29 g/mol
• Exact Mass: 210.07145086 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 2.80

Synonyms

• 82079-32-1
• Antibiotic 2-200
• (R)-(+)-Thiolactomycin
• (+)-Thiolactomycin
• BRN 4423670
• (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dienyl]thiophen-3-one
• 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE
• (R,E)-4-Hydroxy-3,5-dimethyl-5-(2-methylbuta-1,3-dien-1-yl)thiophen-2(5H)-one
• 2(5H)-Thiophenone, 3,5-dimethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-, (R-(E))-
• TLM
• (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
• thiolactomycine
• (5R)-Thiolactomycin
• 1fj4
• 2vb8
• 4c6x
• (R-(E))-3,5-Dimethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-2(5H)-thiophenone
• Lopac0_000908
• DTXSID6041139
• SCHEMBL12099108
• SCHEMBL13332161
• HMS3262F18
• Tox21_500908
• AKOS027325299
• CCG-204990
• DB04302
• LP00908
• SDCCGSBI-0050883.P002
• 2(5H)-Thiophenone, 4-hydroxy-3,5-dimethyl-5-(2-methyl-1,3-butadienyl)-, (S-(E))-
• NCGC00094221-01
• NCGC00094221-02
• NCGC00261593-01
• HY-122394
• CS-0085000
• EU-0100908
• T 9567
• SR-01000076067
• SR-01000076067-1
• Q27095124
• (4-R)(2E,5E)-2,4,6-Trimethyl-3-hydroxy-2,5,7-octatriene-4-thiolide
• (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
• [R-(E)]-4-Hydroxy-3,5-dimethyl-5-(2-methyl-1,3-butadienyl)-2(5H)-thiophenone
• (2R)-5-hydroxy-2,4-dimethyl-2-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,3-dihydrothiophen-3-one
• (5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293237	P54132	Bloom syndrome protein	316.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.62%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.03%	94.75%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.43%	95.69%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.40%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	83.26%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.21%	89.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.94%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.72%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135403829
• LOTUS: LTS0195789
• wikiData: Q27095124