4-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-one

Details

• Internal ID: af88a7b2-eab2-4e17-a9a3-764d29a6e7ac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-one
• InChI: InChI=1S/C11H20O7/c1-5(13)3-6(2)17-11-10(16)9(15)8(14)7(4-12)18-11/h6-12,14-16H,3-4H2,1-2H3
• InChI Key: PGZALFYZAFKNTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₇
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.12090297 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.83
• H-Bond Acceptor: 7
• 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	-	0.8726	87.26%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8142	81.42%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9380	93.80%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.9456	94.56%
CYP3A4 substrate	-	0.5355	53.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.9305	93.05%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.9547	95.47%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9467	94.67%
CYP2C8 inhibition	-	0.9743	97.43%
CYP inhibitory promiscuity	-	0.9532	95.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7551	75.51%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8774	87.74%
Skin irritation	-	0.8824	88.24%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7587	75.87%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7069	70.69%
skin sensitisation	-	0.9213	92.13%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5757	57.57%
Acute Oral Toxicity (c)	III	0.5199	51.99%
Estrogen receptor binding	-	0.7645	76.45%
Androgen receptor binding	-	0.7264	72.64%
Thyroid receptor binding	-	0.5601	56.01%
Glucocorticoid receptor binding	-	0.5287	52.87%
Aromatase binding	-	0.6487	64.87%
PPAR gamma	-	0.6866	68.66%
Honey bee toxicity	-	0.8533	85.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9504	95.04%
Fish aquatic toxicity	-	0.7110	71.10%

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	97.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.59%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	88.12%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.73%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.47%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.87%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.36%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.15%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.47%	96.47%

Plants that contains it

• Crescentia cujete

Cross-Links

• PubChem: 162992439
• LOTUS: LTS0185674
• wikiData: Q105208804