Muraymycin D2
| Internal ID | 0f6645e7-6f08-4710-b182-a44e36b8d843 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 |
| InChI Key | RRTIONDZEJYWBN-VDXVSALRSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C37H61N11O16 |
| Molecular Weight | 915.90 g/mol |
| Exact Mass | 915.42977490 g/mol |
| Topological Polar Surface Area (TPSA) | 420.00 Ų |
| XlogP | -9.60 |
| Atomic LogP (AlogP) | -6.52 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 22 |
| (2S)-2-(((1S)-2-(((2S)-1-(3-(((1S,2S)-2-((2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl)oxy-1-carboxy-2-((2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)ethyl)amino)propylamino)-4-methyl-1-oxopentan-2-yl)amino)-1-((6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl)carbamoylamino)-3-methylbutanoic acid |
| (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid |
| RefChem:160106 |
| Muramycin D2 |
| GTPL13501 |
| BDBM50343928 |
| Q27455529 |
| 57M |
| N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6044 | 60.44% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.3670 | 36.70% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7311 | 73.11% |
| BSEP inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein inhibitior | + | 0.7377 | 73.77% |
| P-glycoprotein substrate | + | 0.8518 | 85.18% |
| CYP3A4 substrate | + | 0.7301 | 73.01% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.5443 | 54.43% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.8176 | 81.76% |
| CYP2D6 inhibition | - | 0.8676 | 86.76% |
| CYP1A2 inhibition | - | 0.8423 | 84.23% |
| CYP2C8 inhibition | + | 0.7283 | 72.83% |
| CYP inhibitory promiscuity | - | 0.9050 | 90.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7723 | 77.23% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3829 | 38.29% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5609 | 56.09% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8165 | 81.65% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.7871 | 78.71% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.6203 | 62.03% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.7207 | 72.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4328 | 43.28% |
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 | 99.93% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.66% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.68% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.98% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.87% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.35% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.39% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 92.21% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.37% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.32% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.16% | 88.42% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.50% | 95.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.44% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.68% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.51% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.61% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.48% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.25% | 98.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.59% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.56% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.15% | 94.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 83.01% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.56% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45142130 |
| LOTUS | LTS0094567 |
| wikiData | Q27455529 |