(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
• 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: 2 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
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9508	95.08%
Blood Brain Barrier	+	0.8080	80.80%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6605	66.05%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6299	62.99%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.9491	94.91%
CYP3A4 substrate	+	0.5095	50.95%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.6939	69.39%
CYP2C9 inhibition	-	0.8430	84.30%
CYP2C19 inhibition	-	0.7441	74.41%
CYP2D6 inhibition	-	0.8744	87.44%
CYP1A2 inhibition	-	0.8079	80.79%
CYP2C8 inhibition	-	0.9502	95.02%
CYP inhibitory promiscuity	-	0.8044	80.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4542	45.42%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.8451	84.51%
Skin irritation	-	0.5257	52.57%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	+	0.7210	72.10%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7934	79.34%
Estrogen receptor binding	-	0.9613	96.13%
Androgen receptor binding	+	0.5383	53.83%
Thyroid receptor binding	-	0.8096	80.96%
Glucocorticoid receptor binding	-	0.8556	85.56%
Aromatase binding	-	0.8130	81.30%
PPAR gamma	-	0.8179	81.79%
Honey bee toxicity	-	0.8973	89.73%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9655	96.55%

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