3-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Details

• Internal ID: 26e52f0f-1919-4ac1-9cdc-2d85deca86c9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• SMILES (Canonical): C1=C(C(=O)C2C(C1=O)O2)CO
• SMILES (Isomeric): C1=C(C(=O)C2C(C1=O)O2)CO
• InChI: InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2
• InChI Key: PLELZLHJHUZIGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆O₄
• Molecular Weight: 154.12 g/mol
• Exact Mass: 154.02660867 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: -0.70

Synonyms

• 3-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• SCHEMBL11130630
• DTXSID20532232
• AKOS032948382

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	94.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.53%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.91%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.88%	96.09%

Plants that contains it

• Clusia nemorosa

Cross-Links

• PubChem: 13255238
• LOTUS: LTS0070533
• wikiData: Q105114853