methyl 2-[(3R,4R,6S)-4-ethyl-6-[(E)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate

Details

• Internal ID: 07189270-0293-49f2-ab98-0d372db67d2b
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: methyl 2-[(3R,4R,6S)-4-ethyl-6-[(E)-2-ethyl-5-oxohex-3-enyl]-6-methyldioxan-3-yl]acetate
• InChI: InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14?,15-,16-,18+/m1/s1
• InChI Key: WEYWQMIIZQNRQV-VVUTYZSJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₅
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.20932405 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 5
• 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	+	0.9629	96.29%
Caco-2	+	0.7932	79.32%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6351	63.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8740	87.40%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6063	60.63%
P-glycoprotein inhibitior	-	0.5698	56.98%
P-glycoprotein substrate	-	0.6119	61.19%
CYP3A4 substrate	+	0.6091	60.91%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.7279	72.79%
CYP2C9 inhibition	-	0.8125	81.25%
CYP2C19 inhibition	-	0.7569	75.69%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.8007	80.07%
CYP2C8 inhibition	-	0.6681	66.81%
CYP inhibitory promiscuity	-	0.8581	85.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7613	76.13%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9443	94.43%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.7684	76.84%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7584	75.84%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5694	56.94%
skin sensitisation	-	0.7334	73.34%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5863	58.63%
Acute Oral Toxicity (c)	III	0.5628	56.28%
Estrogen receptor binding	+	0.7180	71.80%
Androgen receptor binding	+	0.5423	54.23%
Thyroid receptor binding	+	0.5514	55.14%
Glucocorticoid receptor binding	-	0.5452	54.52%
Aromatase binding	-	0.6656	66.56%
PPAR gamma	-	0.6802	68.02%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9786	97.86%

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	98.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.08%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.02%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.62%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.04%	96.00%
CHEMBL5028	O14672	ADAM10	80.07%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101860106
• LOTUS: LTS0082966
• wikiData: Q105303692