GalNAc(b1-5)3-deoxy-keto-D-manOct2ulo-onic

Details

• Internal ID: 468222c3-b08d-48dd-9a73-ee2cb2b2dbaa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (4R,5R,6R,7R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,7,8-tetrahydroxy-2-oxooctanoic acid
• InChI: InChI=1S/C16H27NO13/c1-5(20)17-10-13(26)12(25)9(4-19)29-16(10)30-14(11(24)8(23)3-18)6(21)2-7(22)15(27)28/h6,8-14,16,18-19,21,23-26H,2-4H2,1H3,(H,17,20)(H,27,28)/t6-,8-,9-,10-,11-,12+,13-,14-,16+/m1/s1
• InChI Key: FOGIAMZAWWAKKV-UZOYISKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₁₃
• Molecular Weight: 441.38 g/mol
• Exact Mass: 441.14823992 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -5.57
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9824	98.24%
Caco-2	-	0.9116	91.16%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5472	54.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7628	76.28%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.7809	78.09%
P-glycoprotein substrate	-	0.7440	74.40%
CYP3A4 substrate	+	0.5864	58.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.9823	98.23%
CYP2C9 inhibition	-	0.9419	94.19%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9569	95.69%
CYP1A2 inhibition	-	0.9602	96.02%
CYP2C8 inhibition	-	0.8382	83.82%
CYP inhibitory promiscuity	-	0.9662	96.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7257	72.57%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9654	96.54%
Skin irritation	-	0.8425	84.25%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3724	37.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6825	68.25%
skin sensitisation	-	0.9187	91.87%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.4859	48.59%
Estrogen receptor binding	+	0.5938	59.38%
Androgen receptor binding	-	0.6775	67.75%
Thyroid receptor binding	-	0.4941	49.41%
Glucocorticoid receptor binding	-	0.6600	66.00%
Aromatase binding	-	0.5723	57.23%
PPAR gamma	-	0.5370	53.70%
Honey bee toxicity	-	0.8447	84.47%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.9536	95.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.02%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.29%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.74%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.29%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.04%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.35%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.27%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.96%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163027461
• LOTUS: LTS0009504
• wikiData: Q104998748