Epithienamycin F

Details

• Internal ID: 4973518f-b4c1-4bdf-9183-47dae532d9d3
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems > Thienamycins
• IUPAC Name: (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/t6-,8+,10-/m0/s1
• InChI Key: HZYSJDYRQDXUAB-IONOHQLYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₈S₂
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.05045788 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: -1.40

Synonyms

• 79057-45-7
• (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• CHEBI:81061
• DTXSID80438766
• C17399
• Q27155017

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	98.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.63%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.76%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.23%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.10%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.03%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.29%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.51%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	84.14%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.01%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.51%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.32%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.01%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10365832
• LOTUS: LTS0224101
• wikiData: Q27155017