Methyl 5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate

Details

• Internal ID: 6d06a4ea-eada-4d87-915a-e594cf65bbbc
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: methyl 5-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylate
• SMILES (Canonical): COC(=O)C1C(CC=C1CO)C(CO)C(=O)OC
• SMILES (Isomeric): COC(=O)C1C(CC=C1CO)C(CO)C(=O)OC
• InChI: InChI=1S/C12H18O6/c1-17-11(15)9(6-14)8-4-3-7(5-13)10(8)12(16)18-2/h3,8-10,13-14H,4-6H2,1-2H3
• InChI Key: SDWHLKFQMBNHOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₆
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -1.00

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	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.27%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	83.65%	91.19%

Plants that contains it

• Gardenia jasminoides

Cross-Links

• PubChem: 85205051
• LOTUS: LTS0214367
• wikiData: Q105250897