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Udp-N-Acetylmuramylalanine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID dec5846b-fced-40f0-9cc6-f3ead1da231f
Taxonomy Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars
IUPAC Name (2R)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9-,11-,12-,14-,15-,16-,17-,18-,20-,22?/m1/s1
InChI Key NTMMCWJNQNKACG-JKXSCJIPSA-N
Popularity 15 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36N4O20P2
Molecular Weight 750.50 g/mol
Exact Mass 750.13981355 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP -6.40
Atomic LogP (AlogP) -4.65
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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1941-66-8
Udp-murnac-ala
(2R)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoic acid
Udp-N-acetylmuramyl-L-alanine
DTXSID501344474
D-Alanine, N-(N-acetylmuramoyl)-, 1'-5'-ester with uridine 5'-(trihydrogen diphosphate)

2D Structure

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2D Structure of Udp-N-Acetylmuramylalanine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9420 94.20%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4824 48.24%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8376 83.76%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9619 96.19%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7179 71.79%
P-glycoprotein inhibitior + 0.7005 70.05%
P-glycoprotein substrate + 0.6450 64.50%
CYP3A4 substrate + 0.6910 69.10%
CYP2C9 substrate - 0.7990 79.90%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition + 0.6847 68.47%
CYP2C9 inhibition - 0.8305 83.05%
CYP2C19 inhibition - 0.7907 79.07%
CYP2D6 inhibition - 0.8506 85.06%
CYP1A2 inhibition - 0.8479 84.79%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7215 72.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5042 50.42%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7888 78.88%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6513 65.13%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.5709 57.09%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5096 50.96%
Acute Oral Toxicity (c) III 0.5244 52.44%
Estrogen receptor binding + 0.7724 77.24%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding + 0.5229 52.29%
Glucocorticoid receptor binding + 0.6809 68.09%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7210 72.10%
Honey bee toxicity - 0.6536 65.36%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6563 65.63%

Targets

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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
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL2123 P51582 Pyrimidinergic receptor P2Y4 92.49% 93.39%
CHEMBL3401 O75469 Pregnane X receptor 90.42% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 90.11% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 89.53% 92.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.04% 87.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.98% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.91% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.82% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.46% 91.11%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.56% 81.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL5028 O14672 ADAM10 83.91% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.86% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.33% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.10% 94.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.01% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.86% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.86% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.43% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.03% 97.25%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 5490066
LOTUS LTS0194370
wikiData Q105185517