Asparenomycin B

Details

• Internal ID: f0b84cef-94c7-4d09-b722-f3be9eac9091
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems
• IUPAC Name: (6E)-3-(2-acetamidoethylsulfinyl)-6-(1-hydroxypropan-2-ylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES (Canonical): CC(=C1C2CC(=C(N2C1=O)C(=O)O)S(=O)CCNC(=O)C)CO
• SMILES (Isomeric): C/C(=C\1/C2CC(=C(N2C1=O)C(=O)O)S(=O)CCNC(=O)C)/CO
• InChI: InChI=1S/C14H18N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h9,17H,3-6H2,1-2H3,(H,15,18)(H,20,21)/b11-7+
• InChI Key: IATDYGCCUJUVGA-YRNVUSSQSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₆S
• Molecular Weight: 342.37 g/mol
• Exact Mass: 342.08855747 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: -2.20

Synonyms

There are no found synonyms.

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	98.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.28%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.58%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.93%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.06%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10067324
• LOTUS: LTS0165348
• wikiData: Q105036277