5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

Details

• Internal ID: adf9d62a-5b0b-4f37-95ac-90183a254abb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• InChI: InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3
• InChI Key: MBXKEYXHJAZKBP-UHFFFAOYSA-N
• Popularity: 31 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 0.60

Synonyms

• 31298-54-1
• 5-Hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-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	95.02%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.87%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	91.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.08%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.79%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.83%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13019118
• LOTUS: LTS0178893
• wikiData: Q105161026