(8aS)-4,8a-dimethyl-7,8-dihydro-1H-naphthalene-2,6-dione

Details

• Internal ID: 4cfd7e7c-6765-48bf-b452-8d012c8a8904
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (8aS)-4,8a-dimethyl-7,8-dihydro-1H-naphthalene-2,6-dione
• SMILES (Canonical): CC1=CC(=O)CC2(C1=CC(=O)CC2)C
• SMILES (Isomeric): CC1=CC(=O)C[C@]2(C1=CC(=O)CC2)C
• InChI: InChI=1S/C12H14O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h5-6H,3-4,7H2,1-2H3/t12-/m0/s1
• InChI Key: QOGAOZMNHRUYIJ-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.70

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
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.75%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.66%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.75%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.26%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.70%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.76%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%

Plants that contains it

• Alpinia oxyphylla

Cross-Links

• PubChem: 162970640
• LOTUS: LTS0204956
• wikiData: Q105224866