2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]butanenitrile

Details

• Internal ID: 005b8a2e-26b3-44ea-8825-ec5d12ea8a57
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: 2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxymethyl]butanenitrile
• InChI: InChI=1S/C11H19NO7/c1-2-6(3-12)5-17-19-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,2,4-5H2,1H3/t6?,7-,8-,9+,10-,11+/m1/s1
• InChI Key: BYFCEYVCYYVQNG-ORMHHXEGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₇
• Molecular Weight: 277.27 g/mol
• Exact Mass: 277.11615195 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.72
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8550	85.50%
Caco-2	-	0.9100	91.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6250	62.50%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9494	94.94%
P-glycoprotein inhibitior	-	0.9227	92.27%
P-glycoprotein substrate	-	0.9212	92.12%
CYP3A4 substrate	+	0.5143	51.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8306	83.06%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.8651	86.51%
CYP2C19 inhibition	-	0.8815	88.15%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.8733	87.33%
CYP2C8 inhibition	-	0.8870	88.70%
CYP inhibitory promiscuity	-	0.9030	90.30%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6687	66.87%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9826	98.26%
Skin irritation	-	0.8268	82.68%
Skin corrosion	-	0.9428	94.28%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4790	47.90%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7239	72.39%
skin sensitisation	-	0.8999	89.99%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5263	52.63%
Acute Oral Toxicity (c)	III	0.5372	53.72%
Estrogen receptor binding	-	0.6922	69.22%
Androgen receptor binding	-	0.6581	65.81%
Thyroid receptor binding	+	0.6670	66.70%
Glucocorticoid receptor binding	-	0.5552	55.52%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	-	0.5999	59.99%
Honey bee toxicity	-	0.6088	60.88%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8487	84.87%

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	96.61%	96.09%
CHEMBL3837	P07711	Cathepsin L	93.82%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	93.00%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.01%	92.86%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.09%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.81%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.24%	90.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.07%	95.83%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.36%	100.00%

Plants that contains it

• Euphorbia maculata

Cross-Links

• PubChem: 101476922
• LOTUS: LTS0178194
• wikiData: Q104949188