2-[(3S,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetonitrile

Details

• Internal ID: f20cdcfe-f291-41da-aba0-fd6994a3d72e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[(3S,4S)-3,4-dihydroxy-6-oxocyclohexen-1-yl]acetonitrile
• SMILES (Canonical): C1C(C(C=C(C1=O)CC#N)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](C=C(C1=O)CC#N)O)O
• InChI: InChI=1S/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3,7-8,11-12H,1,4H2/t7-,8-/m0/s1
• InChI Key: SGNMKYZAUDWHLS-YUMQZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO₃
• Molecular Weight: 167.16 g/mol
• Exact Mass: 167.058243149 g/mol
• Topological Polar Surface Area (TPSA): 81.30 Ų
• XlogP: -1.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.54%	96.43%

Plants that contains it

• Aquilegia ecalcarata

Cross-Links

• PubChem: 131196235
• LOTUS: LTS0269897
• wikiData: Q105252463