1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one

Details

• Internal ID: 815f537c-a228-4bae-ba77-9ba8bd188b14
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one
• InChI: InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3
• InChI Key: KTDAEZJBJUWAPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O
• Molecular Weight: 190.28 g/mol
• Exact Mass: 190.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.00

Synonyms

• SCHEMBL18339273
• CHEBI:168238
• DTXSID401019719
• 97844-16-1
• 1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one
• 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien
• 1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
• 1,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-2H-inden-2-one, 9CI

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	92.64%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.66%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.88%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.02%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 85517881
• LOTUS: LTS0030788
• wikiData: Q105145713