Methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate

Details

• Internal ID: 6fc79b62-0e53-4eea-9756-87af965099f0
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
• InChI: InChI=1S/C12H16O8/c1-5(11(16)18-2)20-7-4-6(12(17)19-3)8(13)10(15)9(7)14/h4,7-10,13-15H,1H2,2-3H3
• InChI Key: VTWHFQDOQSSIID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₈
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.08451746 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -0.60

Synonyms

• AKOS040739424
• NCGC00380586-01!methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate

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
CHEMBL4040	P28482	MAP kinase ERK2	98.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.27%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.94%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.93%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45359287
• LOTUS: LTS0213213
• wikiData: Q104199783