pentenomycin II

Details

• Internal ID: 56849113-8ab2-4f8e-b19a-a897c4425f6e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: [(1S,5S)-5-hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
• InChI: InChI=1S/C8H10O5/c1-5(10)13-7-3-2-6(11)8(7,12)4-9/h2-3,7,9,12H,4H2,1H3/t7-,8+/m0/s1
• InChI Key: AGNRGFRAFJOXHH-JGVFFNPUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₅
• Molecular Weight: 186.16 g/mol
• Exact Mass: 186.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -0.90

Synonyms

• 50655-21-5
• Antibiotic C 2554A-II
• XB-94-F(sub 2)
• Antibiotic XB 94F(sub 2)
• DTXSID20198695
• 2-Cyclopenten-1-one, 4-(acetyloxy)-5-hydroxy-5-(hydroxymethyl)-, (4S-cis)-
• 4-acetoxy-5-hydroxy-5-hydroxymethyl-(4:S,5:S)cyclopent-2-en-1-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.54%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.20%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.68%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 198259
• LOTUS: LTS0056337
• wikiData: Q76084840