Qniumucin

Details

• Internal ID: 095e864f-136d-4128-b3c8-518142103708
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[2-aminoethyl(hydroxy)phosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[2-aminoethyl(hydroxy)phosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-aminobutanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
• InChI: InChI=1S/C54H96N12O27P2/c1-22(2)36(48(78)62-30(52(82)83)13-14-34(69)70)64-49(79)37(23(3)4)63-46(76)31-12-11-17-66(31)51(81)25(6)59-45(75)24(5)58-50(80)38(27(8)91-54-40(61-29(10)68)44(74)42(72)33(93-54)21-89-95(86,87)19-16-56)65-47(77)35(57)26(7)90-53-39(60-28(9)67)43(73)41(71)32(92-53)20-88-94(84,85)18-15-55/h22-27,30-33,35-44,53-54,71-74H,11-21,55-57H2,1-10H3,(H,58,80)(H,59,75)(H,60,67)(H,61,68)(H,62,78)(H,63,76)(H,64,79)(H,65,77)(H,69,70)(H,82,83)(H,84,85)(H,86,87)/t24-,25-,26+,27+,30-,31-,32+,33+,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,53-,54-/m0/s1
• InChI Key: RYJBFSAVHUWBEW-AIBHYAFQSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₆N₁₂O₂₇P₂
• Molecular Weight: 1407.40 g/mol
• Exact Mass: 1406.59830983 g/mol
• Topological Polar Surface Area (TPSA): 617.00 Ų
• XlogP: -16.20
• Atomic LogP (AlogP): -7.45
• H-Bond Acceptor: 26
• H-Bond Donor: 19
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9110	91.10%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5067	50.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9532	95.32%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8040	80.40%
CYP3A4 substrate	+	0.7336	73.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8523	85.23%
CYP3A4 inhibition	-	0.6834	68.34%
CYP2C9 inhibition	-	0.8384	83.84%
CYP2C19 inhibition	-	0.8104	81.04%
CYP2D6 inhibition	-	0.8800	88.00%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	+	0.6255	62.55%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5171	51.71%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7649	76.49%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7029	70.29%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.5546	55.46%
Estrogen receptor binding	+	0.5782	57.82%
Androgen receptor binding	+	0.7338	73.38%
Thyroid receptor binding	+	0.7044	70.44%
Glucocorticoid receptor binding	+	0.7998	79.98%
Aromatase binding	+	0.7767	77.67%
PPAR gamma	+	0.7975	79.75%
Honey bee toxicity	-	0.6967	69.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4489	44.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.30%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.85%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	96.96%	97.86%
CHEMBL3776	Q14790	Caspase-8	96.74%	97.06%
CHEMBL4801	P29466	Caspase-1	96.72%	96.85%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.08%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.01%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	96.01%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.70%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.39%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.80%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.75%	90.71%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.62%	98.24%
CHEMBL249	P25103	Neurokinin 1 receptor	92.57%	99.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.23%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.17%	96.47%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.09%	93.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.45%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.86%	94.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.67%	99.18%
CHEMBL5255	O00206	Toll-like receptor 4	90.48%	92.50%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.36%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.26%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	90.17%	97.78%
CHEMBL4123	P30989	Neurotensin receptor 1	89.82%	96.67%
CHEMBL220	P22303	Acetylcholinesterase	89.52%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.67%	98.94%
CHEMBL259	P32245	Melanocortin receptor 4	88.27%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	88.25%	90.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.25%	96.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.00%	94.01%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.77%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.72%	97.14%
CHEMBL237	P41145	Kappa opioid receptor	86.65%	98.10%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.65%	91.03%
CHEMBL4581	P52732	Kinesin-like protein 1	86.54%	93.18%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.91%	92.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.81%	95.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	85.69%	99.77%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	85.66%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.63%	92.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.39%	93.00%
CHEMBL5028	O14672	ADAM10	84.75%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.00%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.49%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.42%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.32%	97.64%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.19%	96.77%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.87%	80.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.78%	88.42%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.71%	97.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.64%	96.67%
CHEMBL3468	P55210	Caspase-7	82.63%	95.68%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.16%	82.38%
CHEMBL3837	P07711	Cathepsin L	81.47%	96.61%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.13%	85.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.81%	98.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.60%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.54%	96.38%
CHEMBL3384	Q16512	Protein kinase N1	80.20%	80.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.06%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105900
• LOTUS: LTS0184250
• wikiData: Q105247647