methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate

Details

• Internal ID: 499d93f9-f200-4742-9c62-ff59a23ef947
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
• InChI: InChI=1S/C18H32O4/c1-6-9-10-14(7-2)12-18(4)13-15(8-3)16(21-22-18)11-17(19)20-5/h9-10,14-16H,6-8,11-13H2,1-5H3/b10-9+/t14?,15-,16+,18+/m1/s1
• InChI Key: CWUVZQMWRPJSFS-PBNPGXONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9690	96.90%
Caco-2	+	0.8685	86.85%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5222	52.22%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6332	63.32%
P-glycoprotein inhibitior	-	0.6253	62.53%
P-glycoprotein substrate	-	0.6721	67.21%
CYP3A4 substrate	+	0.5889	58.89%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8104	81.04%
CYP2C9 inhibition	-	0.7876	78.76%
CYP2C19 inhibition	-	0.7230	72.30%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.7623	76.23%
CYP2C8 inhibition	-	0.7002	70.02%
CYP inhibitory promiscuity	-	0.7970	79.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7613	76.13%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9449	94.49%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7803	78.03%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5694	56.94%
skin sensitisation	-	0.6623	66.23%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4724	47.24%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.7327	73.27%
Androgen receptor binding	-	0.5091	50.91%
Thyroid receptor binding	+	0.6702	67.02%
Glucocorticoid receptor binding	-	0.5109	51.09%
Aromatase binding	-	0.6317	63.17%
PPAR gamma	-	0.6645	66.45%
Honey bee toxicity	-	0.8141	81.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9680	96.80%

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	98.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.33%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.89%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.75%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.38%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%
CHEMBL5028	O14672	ADAM10	80.61%	97.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.44%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44584191
• LOTUS: LTS0021937
• wikiData: Q104402457