GlyTouCan:G30768IW

Details

• Internal ID: fa9e84c6-da4e-4936-ad65-82f24b3de9d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(4,5,6-trihydroxyoxan-3-yl)oxyoxane-3,4,5-triol
• InChI: InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2
• InChI Key: LGQKSQQRKHFMLI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₉
• Molecular Weight: 282.24 g/mol
• Exact Mass: 282.09508215 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -4.12
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• 1,4-beta-D-Xylobiose;1,4-D-Xylobiose
• 6860-47-5
• Ribo-ribo disaccharide
• SCHEMBL21825586
• 4-O-Pentopyranosylpentopyranose #
• LGQKSQQRKHFMLI-UHFFFAOYSA-N
• 4-O-|A-D-Xylopyranosyl-D-xylose
• FT-0776915
• (2R,3R,4R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9324	93.24%
Caco-2	-	0.8854	88.54%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6769	67.69%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9668	96.68%
P-glycoprotein inhibitior	-	0.9476	94.76%
P-glycoprotein substrate	-	0.9417	94.17%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.9781	97.81%
CYP2C9 inhibition	-	0.9583	95.83%
CYP2C19 inhibition	-	0.9388	93.88%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9571	95.71%
CYP2C8 inhibition	-	0.9035	90.35%
CYP inhibitory promiscuity	-	0.9599	95.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9479	94.79%
Skin irritation	-	0.8574	85.74%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5288	52.88%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.8697	86.97%
skin sensitisation	-	0.9379	93.79%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7527	75.27%
Acute Oral Toxicity (c)	III	0.4594	45.94%
Estrogen receptor binding	-	0.8563	85.63%
Androgen receptor binding	-	0.8368	83.68%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	-	0.7285	72.85%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	-	0.5289	52.89%
Honey bee toxicity	-	0.6575	65.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8590	85.90%

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	92.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.69%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.08%	96.77%
CHEMBL3589	P55263	Adenosine kinase	80.55%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.53%	97.09%

Plants that contains it

• Saccharum officinarum

Cross-Links

• PubChem: 552964
• LOTUS: LTS0119449
• wikiData: Q105151526