GlyTouCan:G98922JR

Details

• Internal ID: 21f34102-2a26-44aa-9243-c88aa6adf72a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: N-[(2R,3R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• InChI: InChI=1S/C8H15NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6+,7-,8-/m1/s1
• InChI Key: TXCXTHVUFAXSSL-ULAWRXDQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₅
• Molecular Weight: 205.21 g/mol
• Exact Mass: 205.09502258 g/mol
• Topological Polar Surface Area (TPSA): 99.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.05
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• GlyTouCan:G98922JR
• G98922JR
• SCHEMBL20812843

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9406	94.06%
Caco-2	-	0.9308	93.08%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5726	57.26%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.7831	78.31%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9868	98.68%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.8911	89.11%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.9829	98.29%
CYP2C9 inhibition	-	0.9494	94.94%
CYP2C19 inhibition	-	0.9544	95.44%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.9650	96.50%
CYP2C8 inhibition	-	0.9755	97.55%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7025	70.25%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9963	99.63%
Skin irritation	-	0.8253	82.53%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7012	70.12%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7465	74.65%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	-	0.5704	57.04%
Androgen receptor binding	-	0.7713	77.13%
Thyroid receptor binding	-	0.6558	65.58%
Glucocorticoid receptor binding	-	0.7231	72.31%
Aromatase binding	-	0.8316	83.16%
PPAR gamma	-	0.8270	82.70%
Honey bee toxicity	-	0.8124	81.24%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.9350	93.50%

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	95.82%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.26%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	87.92%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.59%	95.58%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.56%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.73%	91.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.51%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.28%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.86%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.39%	95.50%

Plants that contains it

• Litchi chinensis

Cross-Links

• PubChem: 50904881
• NPASS: NPC212712