2-[[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: 203020f2-ca67-4ee8-ab78-940dbcd15338
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C1C(C(C(C(O1)(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)(COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-5-7(16)8(17)9(18)11(23-5)21-3-12(20)10(19)6(15)4(14)2-22-12/h4-11,13-20H,1-3H2
• InChI Key: SVBWNHOBPFJIRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9757	97.57%
Caco-2	-	0.8955	89.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7202	72.02%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9173	91.73%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.9126	91.26%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9430	94.30%
CYP2C19 inhibition	-	0.8998	89.98%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.9541	95.41%
CYP2C8 inhibition	-	0.8951	89.51%
CYP inhibitory promiscuity	-	0.9582	95.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9697	96.97%
Skin irritation	-	0.8748	87.48%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4146	41.46%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.8949	89.49%
skin sensitisation	-	0.9304	93.04%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6081	60.81%
Acute Oral Toxicity (c)	IV	0.5134	51.34%
Estrogen receptor binding	-	0.7636	76.36%
Androgen receptor binding	-	0.7034	70.34%
Thyroid receptor binding	+	0.6445	64.45%
Glucocorticoid receptor binding	-	0.6606	66.06%
Aromatase binding	+	0.7558	75.58%
PPAR gamma	+	0.5934	59.34%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7750	77.50%
Fish aquatic toxicity	-	0.8175	81.75%

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	98.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.67%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.84%	97.25%
CHEMBL3589	P55263	Adenosine kinase	84.34%	98.05%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.98%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.40%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.93%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.73%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.73%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74424102
• LOTUS: LTS0144136
• wikiData: Q105261785