Thiomuracin F
| Internal ID | e1f88376-20ae-4334-97c3-d6b0fec2150b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-35-[(2R)-3-oxobutan-2-yl]-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid |
| SMILES (Canonical) | CC1=C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)N)C(C)C(=O)C)CC9=CC=C(C=C9)O)C(C1=CC=CC=C1)O |
| SMILES (Isomeric) | CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C8=NC(=CS8)C(=O)N[C@H](C(=N2)S1)CC(=O)N)[C@@H](C)C(=O)C)CC9=CC=C(C=C9)O)[C@@H](C1=CC=CC=C1)O |
| InChI | InChI=1S/C59H50N14O12S6/c1-24(27(4)74)42-57-70-40(23-90-57)55-66-36(19-87-55)44-32(15-16-33(63-44)54-68-37(21-88-54)49(80)61-25(2)47(78)62-26(3)59(84)85)53-67-38(20-86-53)51(82)65-35(18-41(60)76)56-73-43(28(5)91-56)52(83)72-45(46(77)30-9-7-6-8-10-30)58-69-39(22-89-58)50(81)64-34(48(79)71-42)17-29-11-13-31(75)14-12-29/h6-16,19-24,34-35,42,45-46,75,77H,2-3,17-18H2,1,4-5H3,(H2,60,76)(H,61,80)(H,62,78)(H,64,81)(H,65,82)(H,71,79)(H,72,83)(H,84,85)/t24-,34-,35-,42-,45-,46+/m0/s1 |
| InChI Key | DRXXEEZOBQMPQN-KBXWVDHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C59H50N14O12S6 |
| Molecular Weight | 1339.50 g/mol |
| Exact Mass | 1338.20569013 g/mol |
| Topological Polar Surface Area (TPSA) | 572.00 Ų |
| XlogP | 4.50 |
| 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 | 99.37% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.77% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.39% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.47% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 92.59% | 87.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.64% | 99.15% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.70% | 97.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.47% | 94.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.44% | 90.20% |
| CHEMBL268 | P43235 | Cathepsin K | 89.21% | 96.85% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.95% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.02% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.02% | 97.53% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.30% | 97.64% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.17% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.27% | 80.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.63% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.88% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.63% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.27% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.23% | 98.75% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 42637128 |
| LOTUS | LTS0101101 |
| wikiData | Q77281389 |