Methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

Details

• Internal ID: ddfede84-2364-4d0e-b644-ccd4dd2addc1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
• InChI: InChI=1S/C11H20O8/c1-5(3-7(13)17-2)18-11-10(16)9(15)8(14)6(4-12)19-11/h5-6,8-12,14-16H,3-4H2,1-2H3
• InChI Key: BUTZLFTTZINBLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₈
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.25
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8083	80.83%
Caco-2	-	0.8665	86.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7674	76.74%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8882	88.82%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9167	91.67%
P-glycoprotein inhibitior	-	0.9221	92.21%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8885	88.85%
CYP3A4 inhibition	-	0.9425	94.25%
CYP2C9 inhibition	-	0.9508	95.08%
CYP2C19 inhibition	-	0.9503	95.03%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.9399	93.99%
CYP2C8 inhibition	-	0.9579	95.79%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7773	77.73%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8928	89.28%
Skin irritation	-	0.8605	86.05%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5913	59.13%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7444	74.44%
skin sensitisation	-	0.9143	91.43%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.5958	59.58%
Estrogen receptor binding	-	0.7412	74.12%
Androgen receptor binding	-	0.6874	68.74%
Thyroid receptor binding	-	0.5423	54.23%
Glucocorticoid receptor binding	+	0.5996	59.96%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	-	0.6340	63.40%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.7073	70.73%

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	97.14%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.63%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.33%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.38%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.55%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.15%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.06%	96.47%

Plants that contains it

• Habranthus brachyandrus

Cross-Links

• PubChem: 75031902
• LOTUS: LTS0143481
• wikiData: Q104946313