methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium

Details

• Internal ID: 3d7f4153-0642-4edb-9727-7afbbcccf723
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium
• InChI: InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1
• InChI Key: TUCYOFDDNLIGIA-WWIIBXEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆N₂O₁₂
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.14857427 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -4.82
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9544	95.44%
Caco-2	-	0.8734	87.34%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8896	88.96%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8139	81.39%
P-glycoprotein inhibitior	-	0.8287	82.87%
P-glycoprotein substrate	-	0.9503	95.03%
CYP3A4 substrate	+	0.5266	52.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.7942	79.42%
CYP2C19 inhibition	-	0.7707	77.07%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	-	0.8144	81.44%
CYP2C8 inhibition	-	0.8845	88.45%
CYP inhibitory promiscuity	-	0.9229	92.29%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4389	43.89%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3982	39.82%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.8572	85.72%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5123	51.23%
Acute Oral Toxicity (c)	II	0.4572	45.72%
Estrogen receptor binding	-	0.6251	62.51%
Androgen receptor binding	-	0.7363	73.63%
Thyroid receptor binding	+	0.6723	67.23%
Glucocorticoid receptor binding	-	0.6108	61.08%
Aromatase binding	+	0.6533	65.33%
PPAR gamma	+	0.5585	55.85%
Honey bee toxicity	-	0.7422	74.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.8979	89.79%

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	94.58%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.06%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.10%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.28%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.12%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.02%	92.32%

Plants that contains it

• Cycas revoluta

Cross-Links

• PubChem: 22524404
• NPASS: NPC108362