Spaeropsidone

Details

• Internal ID: e2ef8051-9f1e-4e8e-9e14-8a45ee5be76c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES (Canonical): COC1=CC(=O)C2C(C1O)O2
• SMILES (Isomeric): COC1=CC(=O)[C@H]2[C@@H]([C@@H]1O)O2
• InChI: InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2,5-7,9H,1H3/t5-,6+,7-/m1/s1
• InChI Key: DMSMEGJRXZJGIS-DSYKOEDSSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₄
• Molecular Weight: 156.14 g/mol
• Exact Mass: 156.04225873 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: -1.10

Synonyms

• CHEMBL4209202
• (1R,5S,6R)-5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-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	93.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.02%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.65%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	86.34%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.34%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.07%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10820808
• LOTUS: LTS0074572
• wikiData: Q77572712