Glycoprotein

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	81e65c96-321a-41d0-9d25-d5ae7121f1dc
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name	(2S)-2-acetamido-N'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide
SMILES (Canonical)	CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)N)NC(=O)C)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)NC(=O)C)O
SMILES (Isomeric)	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)NC(=O)C[C@@H](C(=O)N)NC(=O)C)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI	InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39)(H,33,40)/t11-,12+,13+,14+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26?,27-,28-/m0/s1
InChI Key	LUNCCTMWZWBSKQ-QHFAZAOBSA-N
Popularity	74,814 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₈H₄₇N₅O₁₈
Molecular Weight	741.70 g/mol
Exact Mass	741.29160967 g/mol
Topological Polar Surface Area (TPSA)	368.00 Å²
XlogP	-8.70
Atomic LogP (AlogP)	-8.78
H-Bond Acceptor	18
H-Bond Donor	13
Rotatable Bonds	14

Synonyms

Top

AC1L96W8

Mucus glycoprotein

2859-EP2270015A1

2859-EP2284159A1

CPD-8582

(2S)-2-acetamido-N'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide

(2S)-2-acetamido-N'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]butanediamide

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9805	98.05%
Caco-2	-	0.8733	87.33%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Lysosomes	0.3752	37.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8257	82.57%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4742	47.42%
P-glycoprotein inhibitior	+	0.6664	66.64%
P-glycoprotein substrate	-	0.5674	56.74%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8684	86.84%
CYP3A4 inhibition	-	0.8643	86.43%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9390	93.90%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.9455	94.55%
CYP2C8 inhibition	-	0.7684	76.84%
CYP inhibitory promiscuity	-	0.9138	91.38%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6038	60.38%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.8102	81.02%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7244	72.44%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6700	67.00%
skin sensitisation	-	0.8912	89.12%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.7455	74.55%
Acute Oral Toxicity (c)	III	0.5689	56.89%
Estrogen receptor binding	+	0.7549	75.49%
Androgen receptor binding	+	0.6248	62.48%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	+	0.6130	61.30%
Aromatase binding	+	0.6024	60.24%
PPAR gamma	+	0.6995	69.95%
Honey bee toxicity	-	0.6286	62.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9258	92.58%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.68%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.26%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	87.69%	95.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.90%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.61%	98.05%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.47%	96.00%
CHEMBL3776	Q14790	Caspase-8	84.44%	97.06%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL3784	Q09472	Histone acetyltransferase p300	83.74%	93.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.79%	89.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.55%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.65%	97.09%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.36%	82.86%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.24%	95.50%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Dioscorea oppositifolia

Gastrodia elata

Smilax china

Smilax glabra