2-[2-[3,4-Dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9a6b3b60-1e69-4759-9627-995b6bf14ac1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[2-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C13H25NO10/c15-1-4-8(18)10(20)7(14-4)5(17)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-22H,1-3H2
• InChI Key: XLQAJXIEMKLTBW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅NO₁₀
• Molecular Weight: 355.34 g/mol
• Exact Mass: 355.14784599 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -5.78
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8468	84.68%
Caco-2	-	0.9103	91.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4195	41.95%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9630	96.30%
P-glycoprotein inhibitior	-	0.8999	89.99%
P-glycoprotein substrate	-	0.8900	89.00%
CYP3A4 substrate	-	0.5075	50.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7731	77.31%
CYP3A4 inhibition	-	0.9885	98.85%
CYP2C9 inhibition	-	0.9426	94.26%
CYP2C19 inhibition	-	0.9501	95.01%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.9242	92.42%
CYP2C8 inhibition	-	0.8339	83.39%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6956	69.56%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9618	96.18%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4027	40.27%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.8052	80.52%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.5044	50.44%
Estrogen receptor binding	-	0.8098	80.98%
Androgen receptor binding	-	0.7810	78.10%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	-	0.7148	71.48%
Aromatase binding	+	0.6297	62.97%
PPAR gamma	+	0.5478	54.78%
Honey bee toxicity	-	0.6896	68.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9890	98.90%

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	95.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	88.01%	87.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.97%	97.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.11%	95.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.64%	98.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.51%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.05%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.87%	86.92%
CHEMBL3589	P55263	Adenosine kinase	82.84%	98.05%
CHEMBL2581	P07339	Cathepsin D	81.99%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.28%	96.47%

Plants that contains it

• Muscari armeniacum

Cross-Links

• PubChem: 162959755
• LOTUS: LTS0239001
• wikiData: Q105330202