GlyTouCan:G51422BS

Details

• Internal ID: f22b132c-68dd-4672-a944-3173a6eb953f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
• InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18+/m1/s1
• InChI Key: DBTMGCOVALSLOR-DEVYUCJPSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -5.80
• Atomic LogP (AlogP): -7.57
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 7

Synonyms

• GlyTouCan:G51422BS
• G51422BS
• SCHEMBL17408801
• AS-83338
• C00771
• (2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
• (2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.9138	91.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9635	96.35%
P-glycoprotein inhibitior	-	0.8486	84.86%
P-glycoprotein substrate	-	0.9843	98.43%
CYP3A4 substrate	-	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9290	92.90%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7259	72.59%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5791	57.91%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.6468	64.68%
Androgen receptor binding	-	0.5155	51.55%
Thyroid receptor binding	+	0.5458	54.58%
Glucocorticoid receptor binding	-	0.7388	73.88%
Aromatase binding	+	0.7808	78.08%
PPAR gamma	+	0.5572	55.72%
Honey bee toxicity	-	0.6810	68.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.8800	88.00%

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	93.36%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	88.80%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL3589	P55263	Adenosine kinase	86.58%	98.05%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.77%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.05%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46173707
• LOTUS: LTS0221932
• wikiData: Q104251658