3-Methylcycloheptanone

Details

• Internal ID: 3d8d0e66-acb3-4285-b9f1-aea8dcfdfd53
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-methylcycloheptan-1-one
• InChI: InChI=1S/C8H14O/c1-7-4-2-3-5-8(9)6-7/h7H,2-6H2,1H3
• InChI Key: GSYFDULLCGVSNJ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O
• Molecular Weight: 126.20 g/mol
• Exact Mass: 126.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90

Synonyms

• 933-17-5
• Cycloheptanone, 3-methyl-
• 3-Methylcycloheptanone #
• SCHEMBL105656
• DTXSID90336608
• GSYFDULLCGVSNJ-UHFFFAOYSA-N
• AKOS013829799

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
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	86.63%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.31%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.18%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.92%	93.04%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.67%	95.27%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.45%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	95.89%

Plants that contains it

• Nepeta racemosa

Cross-Links

• PubChem: 534955
• LOTUS: LTS0061966
• wikiData: Q82103831