methyl 1,7-dihydroxy-7-(hydroxymethyl)-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 5e4b397c-24cd-480a-8b56-5b3b980ec3c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl 1,7-dihydroxy-7-(hydroxymethyl)-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
• InChI: InChI=1S/C11H14O6/c1-16-9(13)7-4-17-10(14)8-6(7)2-3-11(8,15)5-12/h2-4,6,8,10,12,14-15H,5H2,1H3
• InChI Key: CYFGAUDUKUUIEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₆
• Molecular Weight: 242.22 g/mol
• Exact Mass: 242.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.20

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	98.21%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.08%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.53%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.66%	90.00%
CHEMBL5028	O14672	ADAM10	82.57%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.27%	95.83%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.15%	96.90%

Plants that contains it

• Tocoyena formosa

Cross-Links

• PubChem: 53436781
• LOTUS: LTS0072568
• wikiData: Q103818166