methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate

Details

• Internal ID: c41b6774-5faa-4619-ae34-78d17595e592
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
• InChI: InChI=1S/C18H28O7/c1-4-6-14-8-9-15(23-22-14)7-5-11-18(21-3)12-10-16(24-25-18)13-17(19)20-2/h8-10,12,14-16H,4-7,11,13H2,1-3H3
• InChI Key: VZSAJLFIIGOYQK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₇
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.18350323 g/mol
• Topological Polar Surface Area (TPSA): 72.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 7
• 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	+	0.9403	94.03%
Caco-2	+	0.5672	56.72%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4473	44.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.9109	91.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7295	72.95%
P-glycoprotein inhibitior	-	0.4903	49.03%
P-glycoprotein substrate	-	0.5123	51.23%
CYP3A4 substrate	+	0.5997	59.97%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.8784	87.84%
CYP2C9 inhibition	-	0.8739	87.39%
CYP2C19 inhibition	-	0.7721	77.21%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	-	0.7952	79.52%
CYP2C8 inhibition	-	0.5961	59.61%
CYP inhibitory promiscuity	-	0.7898	78.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9473	94.73%
Eye irritation	-	0.8899	88.99%
Skin irritation	-	0.7311	73.11%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3749	37.49%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5642	56.42%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6389	63.89%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	+	0.8449	84.49%
Androgen receptor binding	-	0.7116	71.16%
Thyroid receptor binding	+	0.6630	66.30%
Glucocorticoid receptor binding	+	0.8053	80.53%
Aromatase binding	+	0.5843	58.43%
PPAR gamma	-	0.4911	49.11%
Honey bee toxicity	-	0.8667	86.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7862	78.62%

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	97.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.19%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.72%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.19%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.44%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	81.95%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85080354
• LOTUS: LTS0042928
• wikiData: Q105299952