Methyl 4-hydroxy-3,5-bis(3-methylpent-2-enoyloxy)cyclohexene-1-carboxylate

Details

• Internal ID: 724f50bb-9415-48da-b174-fb4bf2951e89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 4-hydroxy-3,5-bis(3-methylpent-2-enoyloxy)cyclohexene-1-carboxylate
• InChI: InChI=1S/C20H28O7/c1-6-12(3)8-17(21)26-15-10-14(20(24)25-5)11-16(19(15)23)27-18(22)9-13(4)7-2/h8-10,15-16,19,23H,6-7,11H2,1-5H3
• InChI Key: DNOICGYKMBYMBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₇
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.18350323 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.11%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.61%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.63%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.92%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%

Plants that contains it

• Senecio squalidus

Cross-Links

• PubChem: 162995191
• LOTUS: LTS0206623
• wikiData: Q104985659