| Internal ID | 44d2dc60-4e9d-41ea-b416-9cf8507ae7e7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | CC1C(C(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O1)CC(=O)O)C(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)Br)NC(=O)C(C)NC=O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)O1)CC(=O)O)C(C)C)CCC(=O)N)C)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CC=C(C=C6)Br)NC(=O)[C@@H](C)NC=O |
| InChI | InChI=1S/C73H105BrN18O21S/c1-36(2)55(86-65(103)52-20-14-28-91(52)68(106)47(83-59(97)38(5)80-35-93)30-40-21-23-42(74)24-22-40)66(104)89-58(73(7,8)9)67(105)82-46(31-41-33-79-44-17-12-11-16-43(41)44)61(99)81-45(18-13-27-78-72(76)77)60(98)85-49(34-114(110,111)112)62(100)88-57-39(6)113-71(109)48(32-54(95)96)84-64(102)51-19-15-29-92(51)70(108)56(37(3)4)87-63(101)50(25-26-53(75)94)90(10)69(57)107/h11-12,16-17,21-24,33,35-39,45-52,55-58,79H,13-15,18-20,25-32,34H2,1-10H3,(H2,75,94)(H,80,93)(H,81,99)(H,82,105)(H,83,97)(H,84,102)(H,85,98)(H,86,103)(H,87,101)(H,88,100)(H,89,104)(H,95,96)(H4,76,77,78)(H,110,111,112)/t38-,39-,45+,46-,47+,48-,49-,50+,51+,52+,55-,56-,57+,58-/m1/s1 |
| InChI Key | JYQSNSNXXDQETE-PARQPDGVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H105BrN18O21S |
| Molecular Weight | 1682.70 g/mol |
| Exact Mass | 1680.66058 g/mol |
| Topological Polar Surface Area (TPSA) | 599.00 Ų |
| XlogP | 0.40 |
| 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 | 99.96% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.94% | 96.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.81% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.45% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.34% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.33% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.65% | 96.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.61% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 98.26% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.26% | 94.66% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.13% | 91.81% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.98% | 96.76% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 97.77% | 96.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.64% | 92.12% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.13% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.07% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.82% | 92.97% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.70% | 88.42% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 96.67% | 85.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.76% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.41% | 96.90% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.28% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.10% | 97.23% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.05% | 97.31% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 95.03% | 88.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.89% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.84% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.74% | 98.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.71% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.21% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.63% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.58% | 90.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.42% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.39% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.38% | 100.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 93.31% | 98.44% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.59% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 92.40% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.78% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.40% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.73% | 96.03% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 89.91% | 99.52% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.45% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.39% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.35% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.25% | 93.56% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 89.19% | 92.22% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.02% | 97.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.00% | 96.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.98% | 96.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.48% | 98.05% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.34% | 94.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.82% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 86.39% | 82.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.17% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.59% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.23% | 96.28% |
| CHEMBL1900 | P15121 | Aldose reductase | 83.76% | 92.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.56% | 95.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.39% | 95.83% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.19% | 92.32% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.50% | 94.45% |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX | 82.39% | 99.23% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 80.85% | 89.76% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 80.48% | 99.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.29% | 97.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.11% | 94.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.07% | 95.50% |
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 | 24769968 |
| LOTUS | LTS0206576 |
| wikiData | Q105137155 |