2-(Ethoxymethyl)oxane-2,3,4,5-tetrol

Details

• Internal ID: bf3e9ecc-9211-46d7-844c-1a0c4a33c737
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: 2-(ethoxymethyl)oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C8H16O6/c1-2-13-4-8(12)7(11)6(10)5(9)3-14-8/h5-7,9-12H,2-4H2,1H3
• InChI Key: ZAAXPJUGNJCUHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₆
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.09468823 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.18
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8213	82.13%
Caco-2	-	0.7831	78.31%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6838	68.38%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9514	95.14%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.8536	85.36%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8379	83.79%
CYP3A4 inhibition	-	0.9612	96.12%
CYP2C9 inhibition	-	0.9047	90.47%
CYP2C19 inhibition	-	0.8558	85.58%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.9233	92.33%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6561	65.61%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.8006	80.06%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7629	76.29%
Micronuclear	-	0.8567	85.67%
Hepatotoxicity	-	0.7051	70.51%
skin sensitisation	-	0.8792	87.92%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4532	45.32%
Acute Oral Toxicity (c)	III	0.5854	58.54%
Estrogen receptor binding	-	0.7428	74.28%
Androgen receptor binding	-	0.7896	78.96%
Thyroid receptor binding	-	0.6097	60.97%
Glucocorticoid receptor binding	-	0.6048	60.48%
Aromatase binding	-	0.8078	80.78%
PPAR gamma	-	0.7688	76.88%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	-	0.6386	63.86%

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	95.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.45%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.82%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.80%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.76%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%

Plants that contains it

• Rosa davurica

Cross-Links

• PubChem: 54536345
• LOTUS: LTS0139239
• wikiData: Q105369690