Thiomuracin B
| Internal ID | 658f486d-9957-4097-a7e4-40a052ba0372 |
| 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)-35-[(2R)-3-hydroxybutan-2-yl]-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-16,23,30,33-tetraoxo-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H52N14O12S6/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/h6-16,19-24,27,34-35,42,45-46,74-75,77H,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-,27?,34-,35-,42-,45-,46+/m0/s1 |
| InChI Key | AESYHMPUIGHGIN-ZFQJESHOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H52N14O12S6 |
| Molecular Weight | 1341.50 g/mol |
| Exact Mass | 1340.22134019 g/mol |
| Topological Polar Surface Area (TPSA) | 575.00 Ų |
| XlogP | 4.80 |
| 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 | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.81% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.29% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.06% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.82% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 92.85% | 87.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.11% | 97.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.35% | 99.15% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.33% | 97.53% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.69% | 90.20% |
| CHEMBL268 | P43235 | Cathepsin K | 90.03% | 96.85% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.96% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.03% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.32% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.99% | 83.10% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.66% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.59% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.92% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.48% | 99.17% |
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 | 42636996 |
| LOTUS | LTS0097405 |
| wikiData | Q75069527 |