methyl (3S)-4,4-dimethoxy-3-(methoxymethyl)butanoate

Details

• Internal ID: 823b21a2-ef96-4808-a1d7-73124b1620bd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (3S)-4,4-dimethoxy-3-(methoxymethyl)butanoate
• InChI: InChI=1S/C9H18O5/c1-11-6-7(5-8(10)12-2)9(13-3)14-4/h7,9H,5-6H2,1-4H3/t7-/m0/s1
• InChI Key: BPPWPGFBKWYFDS-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₅
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6611	66.11%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9431	94.31%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8208	82.08%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.8968	89.68%
CYP3A4 substrate	-	0.5664	56.64%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9599	95.99%
CYP2C9 inhibition	-	0.9334	93.34%
CYP2C19 inhibition	-	0.9331	93.31%
CYP2D6 inhibition	-	0.9600	96.00%
CYP1A2 inhibition	-	0.9104	91.04%
CYP2C8 inhibition	-	0.9758	97.58%
CYP inhibitory promiscuity	-	0.9509	95.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5349	53.49%
Carcinogenicity (trinary)	Non-required	0.6602	66.02%
Eye corrosion	+	0.7871	78.71%
Eye irritation	+	0.8119	81.19%
Skin irritation	-	0.7442	74.42%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6947	69.47%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8163	81.63%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7205	72.05%
Acute Oral Toxicity (c)	III	0.8170	81.70%
Estrogen receptor binding	-	0.6679	66.79%
Androgen receptor binding	-	0.7290	72.90%
Thyroid receptor binding	-	0.7128	71.28%
Glucocorticoid receptor binding	-	0.7170	71.70%
Aromatase binding	-	0.8544	85.44%
PPAR gamma	-	0.7791	77.91%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5253	52.53%
Fish aquatic toxicity	-	0.4053	40.53%

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	95.43%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.40%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.73%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.55%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.13%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.79%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.20%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.25%	100.00%

Plants that contains it

• Cardiospermum halicacabum

Cross-Links

• PubChem: 162957877
• LOTUS: LTS0122192
• wikiData: Q104943443