Muraymycin B3
| Internal ID | 7dbdd88a-7ead-4a34-bb89-dbc81b766bd9 |
| 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]-4-methyl-3-(6-methyloctanoyloxy)-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid |
| SMILES (Canonical) | CCC(C)CCCCC(=O)OC(C(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 |
| SMILES (Isomeric) | CCC(C)CCCCC(=O)O[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)C(C)C |
| InChI | InChI=1S/C47H79N11O18/c1-8-23(6)12-9-10-13-27(60)74-35(22(4)5)30(55-40(65)29(24-14-18-52-45(49)53-24)57-46(70)56-28(21(2)3)42(66)67)39(64)51-17-11-16-50-31(43(68)69)36(76-44-38(72-7)32(61)25(20-48)73-44)37-33(62)34(63)41(75-37)58-19-15-26(59)54-47(58)71/h15,19,21-25,28-38,41,44,50,61-63H,8-14,16-18,20,48H2,1-7H3,(H,51,64)(H,55,65)(H,66,67)(H,68,69)(H3,49,52,53)(H,54,59,71)(H2,56,57,70)/t23?,24-,25+,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38+,41+,44-/m0/s1 |
| InChI Key | MWCSUZGMQHRXMO-WDXBTKRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H79N11O18 |
| Molecular Weight | 1086.20 g/mol |
| Exact Mass | 1085.56045471 g/mol |
| Topological Polar Surface Area (TPSA) | 436.00 Ų |
| XlogP | -6.20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.90% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.50% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.18% | 98.59% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.97% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.38% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.87% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.79% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.90% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 90.71% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.19% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.28% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.59% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.14% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.03% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.59% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.13% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.89% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.01% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 82.18% | 96.01% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.12% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.68% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.08% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.68% | 97.06% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.36% | 87.16% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.28% | 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 | 139583163 |
| LOTUS | LTS0083134 |
| wikiData | Q75055129 |