Methyl 2-[4,6-diethyl-6-(2-ethylhex-3-enyl)dioxan-3-yl]acetate

Details

• Internal ID: c63aa5cd-9fe2-48a0-8aa2-f9edb8e764b7
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[4,6-diethyl-6-(2-ethylhex-3-enyl)dioxan-3-yl]acetate
• SMILES (Canonical): CCC=CC(CC)CC1(CC(C(OO1)CC(=O)OC)CC)CC
• SMILES (Isomeric): CCC=CC(CC)CC1(CC(C(OO1)CC(=O)OC)CC)CC
• InChI: InChI=1S/C19H34O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,15-17H,6-9,12-14H2,1-5H3
• InChI Key: YKVQDPOTKZFVCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₄
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.24570956 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	+	0.8199	81.99%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6208	62.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8262	82.62%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6817	68.17%
P-glycoprotein inhibitior	-	0.6100	61.00%
P-glycoprotein substrate	-	0.6241	62.41%
CYP3A4 substrate	+	0.5966	59.66%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8784	87.84%
CYP2C9 inhibition	-	0.8271	82.71%
CYP2C19 inhibition	-	0.7319	73.19%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.7974	79.74%
CYP2C8 inhibition	-	0.7034	70.34%
CYP inhibitory promiscuity	-	0.7849	78.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7513	75.13%
Carcinogenicity (trinary)	Non-required	0.6683	66.83%
Eye corrosion	-	0.9376	93.76%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.7593	75.93%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8608	86.08%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5785	57.85%
skin sensitisation	-	0.6578	65.78%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4827	48.27%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	+	0.8390	83.90%
Androgen receptor binding	-	0.4946	49.46%
Thyroid receptor binding	+	0.6453	64.53%
Glucocorticoid receptor binding	+	0.5750	57.50%
Aromatase binding	-	0.6565	65.65%
PPAR gamma	-	0.5913	59.13%
Honey bee toxicity	-	0.7627	76.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9350	93.50%

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	97.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.42%	95.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.97%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.35%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.78%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.22%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.75%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.60%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.00%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.57%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.50%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	80.12%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72983298
• LOTUS: LTS0077564
• wikiData: Q105349912