1-(1-Hydroxyethyl)-4-isocyanocyclopent-4-ene-1,2,3-triol

Details

• Internal ID: 044482c0-2ef4-43c0-abb5-553e73b5670b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1-(1-hydroxyethyl)-4-isocyanocyclopent-4-ene-1,2,3-triol
• InChI: InChI=1S/C8H11NO4/c1-4(10)8(13)3-5(9-2)6(11)7(8)12/h3-4,6-7,10-13H,1H3
• InChI Key: IGGOWFZBVPRSMG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁NO₄
• Molecular Weight: 185.18 g/mol
• Exact Mass: 185.06880783 g/mol
• Topological Polar Surface Area (TPSA): 85.30 Ų
• XlogP: -1.90

Synonyms

• 1-(1-Hydroxyethyl)-4-isocyanocyclopent-4-ene-1,2,3-triol
• DTXSID30768328
• 1-(1,4,5-trihydroxy-3-isocyanocyclopenten-2-enyl)-ethanol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.35%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.25%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.63%	91.11%
CHEMBL4208	P20618	Proteasome component C5	81.66%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.96%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71341390
• LOTUS: LTS0232531
• wikiData: Q77278493