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Undecaprenyl diphosphate MurNAc pentapeptide

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 5d5d0d90-2508-475a-b1ef-490e16f8da75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyprenols > Polyprenyl phospho carbohydrates
IUPAC Name (2S)-2-[[(2R)-2-[[(2S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-5-hydroxy-2-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical) CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C
SMILES (Isomeric) C[C@H](C(=O)N[C@@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)C(=O)O)NC(=O)[C@H](C)O[C@@H]1[C@@H]([C@H](O[C@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C
InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36+,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78+,79+,86+/m0/s1
InChI Key SULOOAFLXMQJSF-UEWUSQQJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C86H143N7O21P2
Molecular Weight 1673.00 g/mol
Exact Mass 1671.98122859 g/mol
Topological Polar Surface Area (TPSA) 436.00 Ų
XlogP 12.10
Atomic LogP (AlogP) 14.39
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 59

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Undecaprenyl diphosphate MurNAc pentapeptide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7700 77.00%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6512 65.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9317 93.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.9410 94.10%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7648 76.48%
CYP3A4 substrate + 0.7297 72.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8503 85.03%
CYP3A4 inhibition - 0.8113 81.13%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.7761 77.61%
CYP2D6 inhibition - 0.8930 89.30%
CYP1A2 inhibition - 0.8318 83.18%
CYP2C8 inhibition + 0.6967 69.67%
CYP inhibitory promiscuity - 0.9639 96.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5312 53.12%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9169 91.69%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6937 69.37%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6539 65.39%
skin sensitisation - 0.8269 82.69%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.8221 82.21%
Acute Oral Toxicity (c) III 0.5894 58.94%
Estrogen receptor binding + 0.5457 54.57%
Androgen receptor binding + 0.7368 73.68%
Thyroid receptor binding + 0.6993 69.93%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.7404 74.04%
PPAR gamma + 0.7940 79.40%
Honey bee toxicity - 0.6169 61.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8536 85.36%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.51% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.06% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 95.44% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.29% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.86% 97.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.59% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.86% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.97% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.79% 89.50%
CHEMBL3776 Q14790 Caspase-8 92.57% 97.06%
CHEMBL5255 O00206 Toll-like receptor 4 92.28% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.72% 93.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.23% 93.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.07% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 90.29% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.26% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.13% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.31% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.09% 91.19%
CHEMBL4581 P52732 Kinesin-like protein 1 88.88% 93.18%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 88.00% 96.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.41% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.91% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.78% 94.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.68% 87.67%
CHEMBL1255126 O15151 Protein Mdm4 86.67% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.60% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.73% 92.08%
CHEMBL3018 Q9Y5Y6 Matriptase 85.63% 98.33%
CHEMBL236 P41143 Delta opioid receptor 85.60% 99.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.88% 96.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.60% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.56% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.80% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.63% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL249 P25103 Neurokinin 1 receptor 82.56% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.44% 97.09%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.41% 97.86%
CHEMBL259 P32245 Melanocortin receptor 4 80.06% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162805408
LOTUS LTS0166407
wikiData Q105261055