4-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-2-methylidenebutanal

Details

• Internal ID: 203f822f-7901-4645-901c-68bc5510003b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-2-methylidenebutanal
• InChI: InChI=1S/C19H28O2/c1-13(12-20)6-8-18(4)14(2)7-9-19(5)15(3)10-16(21)11-17(18)19/h10,12,14,17H,1,6-9,11H2,2-5H3/t14-,17-,18+,19+/m1/s1
• InChI Key: XXWGUVZXPHHONT-OAOYMFHYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

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	+	0.8248	82.48%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6290	62.90%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.8619	86.19%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.6416	64.16%
P-glycoprotein inhibitior	-	0.7029	70.29%
P-glycoprotein substrate	-	0.8133	81.33%
CYP3A4 substrate	+	0.5900	59.00%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.6754	67.54%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	-	0.6255	62.55%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.8105	81.05%
CYP2C8 inhibition	-	0.7337	73.37%
CYP inhibitory promiscuity	-	0.7591	75.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5533	55.33%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8738	87.38%
Skin irritation	-	0.5148	51.48%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7354	73.54%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.7006	70.06%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.8657	86.57%
Estrogen receptor binding	-	0.5357	53.57%
Androgen receptor binding	+	0.6637	66.37%
Thyroid receptor binding	+	0.5634	56.34%
Glucocorticoid receptor binding	-	0.5336	53.36%
Aromatase binding	+	0.6017	60.17%
PPAR gamma	-	0.4880	48.80%
Honey bee toxicity	-	0.8565	85.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9950	99.50%

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	96.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.37%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.45%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.76%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.36%	86.00%
CHEMBL1902	P62942	FK506-binding protein 1A	86.69%	97.05%
CHEMBL1871	P10275	Androgen Receptor	84.07%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.30%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.63%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.68%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.25%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.05%	94.80%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 102078111
• LOTUS: LTS0212740
• wikiData: Q105344251