4-Acetyltropolone

Details

• Internal ID: 68b38ca5-04d5-4a07-8666-eb841a4b4816
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: 6-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one
• InChI: InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(11)9(12)5-7/h2-5H,1H3,(H,11,12)
• InChI Key: YXAHHYHNIJIRDA-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₃
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.047344113 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.90

Synonyms

• RefChem:104141
• 6-acetyl-2-hydroxycyclohepta-2,4,6-trien-1-one
• 1738-16-5
• 4-Acetyl-2-hydroxy-2,4,6-cycloheptatrien-1-one
• 2,4,6-Cycloheptatrien-1-one, 4-acetyl-2-hydroxy-
• SCHEMBL3496813
• DTXSID40344374
• YXAHHYHNIJIRDA-UHFFFAOYSA-N

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.97%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	91.96%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL2535	P11166	Glucose transporter	90.33%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.47%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.03%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	82.61%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	81.51%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%

Plants that contains it

• Thujopsis dolabrata

Cross-Links

• PubChem: 596299
• LOTUS: LTS0063125
• wikiData: Q82116200