Methyl 5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

Details

• Internal ID: 9dedc8fe-f840-45f2-a8e5-a687c12bbd2b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 5-(3-methoxy-3-oxopropyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
• InChI: InChI=1S/C19H30O4/c1-13-9-11-19(3)14(17(21)23-5)7-6-8-15(19)18(13,2)12-10-16(20)22-4/h7,13,15H,6,8-12H2,1-5H3
• InChI Key: XGDOSKGZFFRFTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• 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	+	0.9911	99.11%
Caco-2	+	0.9173	91.73%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6867	68.67%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4950	49.50%
P-glycoprotein inhibitior	-	0.5832	58.32%
P-glycoprotein substrate	-	0.7611	76.11%
CYP3A4 substrate	+	0.6085	60.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.7464	74.64%
CYP2C9 inhibition	-	0.8873	88.73%
CYP2C19 inhibition	-	0.8641	86.41%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.8957	89.57%
CYP2C8 inhibition	+	0.4629	46.29%
CYP inhibitory promiscuity	-	0.7021	70.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8220	82.20%
Carcinogenicity (trinary)	Non-required	0.6549	65.49%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8834	88.34%
Skin irritation	-	0.7146	71.46%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8109	81.09%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.6293	62.93%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6855	68.55%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5730	57.30%
Acute Oral Toxicity (c)	III	0.7736	77.36%
Estrogen receptor binding	-	0.5830	58.30%
Androgen receptor binding	-	0.5766	57.66%
Thyroid receptor binding	+	0.6734	67.34%
Glucocorticoid receptor binding	-	0.5979	59.79%
Aromatase binding	-	0.5309	53.09%
PPAR gamma	-	0.5357	53.57%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.14%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.93%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.42%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL4072	P07858	Cathepsin B	85.90%	93.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.47%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.10%	91.07%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.68%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.07%	95.50%

Plants that contains it

• Grangea maderaspatana

Cross-Links

• PubChem: 14037459
• LOTUS: LTS0206650
• wikiData: Q105327519