1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

Details

• Internal ID: cff4af28-6874-4b1e-a75b-80739581f9a7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: 1-acetyl-4,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C14H22O2/c1-8-4-5-11-9(2)7-13(16)14(10(3)15)12(11)6-8/h8-9,11-12,14H,4-7H2,1-3H3
• InChI Key: GZAFFDAQSGDZQU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7493	74.93%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6191	61.91%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	-	0.9245	92.45%
P-glycoprotein substrate	-	0.8512	85.12%
CYP3A4 substrate	+	0.5117	51.17%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.7492	74.92%
CYP3A4 inhibition	-	0.8658	86.58%
CYP2C9 inhibition	-	0.8393	83.93%
CYP2C19 inhibition	-	0.8815	88.15%
CYP2D6 inhibition	-	0.9688	96.88%
CYP1A2 inhibition	-	0.5118	51.18%
CYP2C8 inhibition	-	0.9402	94.02%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6032	60.32%
Eye corrosion	-	0.9151	91.51%
Eye irritation	+	0.7257	72.57%
Skin irritation	+	0.5554	55.54%
Skin corrosion	-	0.7537	75.37%
Ames mutagenesis	-	0.7907	79.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5582	55.82%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.4833	48.33%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6334	63.34%
Acute Oral Toxicity (c)	III	0.7575	75.75%
Estrogen receptor binding	-	0.6260	62.60%
Androgen receptor binding	+	0.7359	73.59%
Thyroid receptor binding	-	0.6834	68.34%
Glucocorticoid receptor binding	-	0.6911	69.11%
Aromatase binding	-	0.9021	90.21%
PPAR gamma	-	0.9205	92.05%
Honey bee toxicity	-	0.9315	93.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9584	95.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.69%	94.80%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.64%	97.25%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.49%	95.27%
CHEMBL299	P17252	Protein kinase C alpha	82.19%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.07%	86.00%

Plants that contains it

• Chromolaena laevigata

Cross-Links

• PubChem: 101416430
• LOTUS: LTS0272418
• wikiData: Q105024297