Methyl 2-[4,6-diethyl-6-(4-ethyl-2-methylocta-2,5-dienyl)dioxan-3-yl]acetate

Details

• Internal ID: d58cd63e-2283-491d-b8ba-fa12b48fbbc1
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[4,6-diethyl-6-(4-ethyl-2-methylocta-2,5-dienyl)dioxan-3-yl]acetate
• InChI: InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-13,18-20H,7-10,14-16H2,1-6H3
• InChI Key: SRXLLJDSYPTQNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₄
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.27700969 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.77
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9762	97.62%
Caco-2	+	0.8361	83.61%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5955	59.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8048	80.48%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9490	94.90%
P-glycoprotein inhibitior	+	0.7302	73.02%
P-glycoprotein substrate	-	0.5189	51.89%
CYP3A4 substrate	+	0.6384	63.84%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.7714	77.14%
CYP2C9 inhibition	-	0.7949	79.49%
CYP2C19 inhibition	-	0.6660	66.60%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.7428	74.28%
CYP2C8 inhibition	-	0.6522	65.22%
CYP inhibitory promiscuity	-	0.6746	67.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7613	76.13%
Carcinogenicity (trinary)	Non-required	0.6206	62.06%
Eye corrosion	-	0.9626	96.26%
Eye irritation	-	0.9162	91.62%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8498	84.98%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5694	56.94%
skin sensitisation	-	0.6563	65.63%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6700	67.00%
Acute Oral Toxicity (c)	III	0.5113	51.13%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	-	0.4822	48.22%
Thyroid receptor binding	+	0.7533	75.33%
Glucocorticoid receptor binding	+	0.6733	67.33%
Aromatase binding	+	0.5324	53.24%
PPAR gamma	-	0.4893	48.93%
Honey bee toxicity	-	0.7509	75.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9777	97.77%

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	97.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.30%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.35%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.56%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.48%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.18%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.79%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.66%	89.50%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	83.90%	98.59%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.62%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162911192
• LOTUS: LTS0121609
• wikiData: Q105259495