methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate

Details

• Internal ID: 7e386bf5-0798-4e6c-a187-49683b32a6e7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
• InChI: InChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3/t9-,12+/m1/s1
• InChI Key: XDSHPWKVJIQSAP-SKDRFNHKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.80

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	97.27%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	84.03%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.04%	94.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.15%	93.03%
CHEMBL5028	O14672	ADAM10	81.67%	97.50%

Plants that contains it

• Ligularia lapathifolia

Cross-Links

• PubChem: 44419534
• LOTUS: LTS0216410
• wikiData: Q105326048