Muraymycin A1
| Internal ID | 3612c042-93b1-45b0-ba47-3a2d52e011a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-[13-[carbamimidoyl(hydroxy)amino]tridecanoyloxy]-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) | CC(C)C(C(C(=O)NCCCNC(C(C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OC3C(C(C(O3)CN)O)OC)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCN(C(=N)N)O |
| SMILES (Isomeric) | CC(C)[C@@H]([C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O)OC(=O)CCCCCCCCCCCCN(C(=N)N)O |
| InChI | InChI=1S/C52H90N14O19/c1-26(2)32(46(74)75)63-51(78)64-33(28-18-22-59-50(56)60-28)44(73)62-34(39(27(3)4)83-31(68)17-14-12-10-8-6-7-9-11-13-15-23-66(80)49(54)55)43(72)58-21-16-20-57-35(47(76)77)40(85-48-42(81-5)36(69)29(25-53)82-48)41-37(70)38(71)45(84-41)65-24-19-30(67)61-52(65)79/h19,24,26-29,32-42,45,48,57,69-71,80H,6-18,20-23,25,53H2,1-5H3,(H3,54,55)(H,58,72)(H,62,73)(H,74,75)(H,76,77)(H3,56,59,60)(H,61,67,79)(H2,63,64,78)/t28-,29+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41-,42+,45+,48-/m0/s1 |
| InChI Key | SIMBTKIJSDLMPW-SDTQCLEHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C52H90N14O19 |
| Molecular Weight | 1215.40 g/mol |
| Exact Mass | 1214.65066670 g/mol |
| Topological Polar Surface Area (TPSA) | 509.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -3.47 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5534 | 55.34% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4328 | 43.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8301 | 83.01% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7061 | 70.61% |
| BSEP inhibitior | + | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8582 | 85.82% |
| CYP3A4 substrate | + | 0.7464 | 74.64% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | + | 0.7286 | 72.86% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.7540 | 75.40% |
| CYP2D6 inhibition | - | 0.8484 | 84.84% |
| CYP1A2 inhibition | - | 0.7959 | 79.59% |
| CYP2C8 inhibition | + | 0.8013 | 80.13% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5104 | 51.04% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7610 | 76.10% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8891 | 88.91% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.5627 | 56.27% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.7075 | 70.75% |
| Glucocorticoid receptor binding | + | 0.7697 | 76.97% |
| Aromatase binding | + | 0.7635 | 76.35% |
| PPAR gamma | + | 0.7573 | 75.73% |
| Honey bee toxicity | - | 0.6504 | 65.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4061 | 40.61% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.85% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.01% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.21% | 90.08% |
| CHEMBL204 | P00734 | Thrombin | 94.77% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.20% | 90.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.07% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 92.61% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.54% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.27% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.31% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.27% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.27% | 94.66% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.02% | 87.16% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.90% | 93.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.05% | 88.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.19% | 98.33% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.20% | 93.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.14% | 94.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.00% | 95.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.94% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.28% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.74% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.42% | 96.90% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.36% | 91.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.62% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.24% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.19% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.72% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.02% | 89.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.36% | 88.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.05% | 96.21% |
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.
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| There are no matching plants. |
| PubChem | 101515119 |
| LOTUS | LTS0175454 |
| wikiData | Q77571972 |