N-propionyl-desacetyl-mycothiol-bimane
| Internal ID | 9fc26dd3-abf9-4552-8ec7-d7931fc7604e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | (2R)-N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,3,4,5,6-pentahydroxycyclohexyl)oxyoxan-3-yl]-2-(propanoylamino)-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide |
| SMILES (Canonical) | CCC(=O)NC(CSCC1=C(C(=O)N2N1C(=C(C2=O)C)C)C)C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O |
| SMILES (Isomeric) | CCC(=O)N[C@@H](CSCC1=C(C(=O)N2N1C(=C(C2=O)C)C)C)C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O |
| InChI | InChI=1S/C28H42N4O14S/c1-5-15(34)29-12(7-47-8-13-10(3)27(44)32-26(43)9(2)11(4)31(13)32)25(42)30-16-18(36)17(35)14(6-33)45-28(16)46-24-22(40)20(38)19(37)21(39)23(24)41/h12,14,16-24,28,33,35-41H,5-8H2,1-4H3,(H,29,34)(H,30,42)/t12-,14?,16?,17?,18?,19?,20?,21?,22?,23?,24?,28?/m0/s1 |
| InChI Key | YKMLZEKJURNUPR-MRMQBAFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42N4O14S |
| Molecular Weight | 690.70 g/mol |
| Exact Mass | 690.24182320 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -4.40 |
| 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 | 99.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.54% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.33% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.23% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.93% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.92% | 97.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.51% | 93.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.31% | 97.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.09% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.74% | 96.95% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.58% | 95.48% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.74% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.65% | 89.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.39% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.91% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.73% | 96.90% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.44% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.14% | 98.05% |
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 | 139584838 |
| LOTUS | LTS0043365 |
| wikiData | Q77376771 |