6-[2-[3-Amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: b3eedc24-2f46-462a-8324-9b2fe8e9359e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 6-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC(C2C(C(C(C(O2)O)O)O)O)O)N)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC(C2C(C(C(C(O2)O)O)O)O)O)N)O)O)O
• InChI: InChI=1S/C13H25NO11/c14-5-7(18)6(17)4(1-15)24-13(5)23-2-3(16)11-9(20)8(19)10(21)12(22)25-11/h3-13,15-22H,1-2,14H2
• InChI Key: JOLUNKOXJFOMSC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅NO₁₁
• Molecular Weight: 371.34 g/mol
• Exact Mass: 371.14276061 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -6.07
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9837	98.37%
Caco-2	-	0.8939	89.39%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.5802	58.02%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9651	96.51%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.9126	91.26%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8059	80.59%
CYP3A4 inhibition	-	0.9759	97.59%
CYP2C9 inhibition	-	0.9294	92.94%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.9279	92.79%
CYP2C8 inhibition	-	0.8481	84.81%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9730	97.30%
Skin irritation	-	0.8369	83.69%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6424	64.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4388	43.88%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.7569	75.69%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7585	75.85%
Acute Oral Toxicity (c)	IV	0.6048	60.48%
Estrogen receptor binding	-	0.7633	76.33%
Androgen receptor binding	-	0.7548	75.48%
Thyroid receptor binding	+	0.5888	58.88%
Glucocorticoid receptor binding	-	0.6681	66.81%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5286	52.86%
Honey bee toxicity	-	0.5888	58.88%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.56%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.48%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	87.90%	95.93%
CHEMBL3589	P55263	Adenosine kinase	85.31%	98.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.00%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL3384	Q16512	Protein kinase N1	81.88%	80.71%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.85%	87.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14133496
• LOTUS: LTS0230857
• wikiData: Q105132417