Epithienamycin A

Details

• Internal ID: 41d709ab-c158-4d1f-ab42-b199d9100e11
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins
• IUPAC Name: (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES (Canonical): CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C)O
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C)O
• InChI: InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8+,10-/m0/s1
• InChI Key: VUDXUIMGYZQRKK-IONOHQLYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₅S
• Molecular Weight: 314.36 g/mol
• Exact Mass: 314.09364285 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -0.40

Synonyms

• SCHEMBL11184010
• CHEBI:81039
• C17372
• Q27155000
• (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

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
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.88%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.73%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.40%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.27%	90.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	88.79%	87.16%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.85%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.21%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.37%	97.21%
CHEMBL4208	P20618	Proteasome component C5	80.51%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.12%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.07%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11370435
• LOTUS: LTS0231849
• wikiData: Q27155000