CID 23724557
| Internal ID | 8db2d329-cdf8-49ac-94a6-83890730dd88 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49) |
| InChI Key | XKZZUWLVOGBTLH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H72N10O12 |
| Molecular Weight | 957.10 g/mol |
| Exact Mass | 956.53311777 g/mol |
| Topological Polar Surface Area (TPSA) | 334.00 Ų |
| XlogP | 1.90 |
| CHEBI:80070 |
| Q27149222 |
| 4-[[5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid |
| 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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.17% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.85% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.10% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.46% | 92.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.10% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.02% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.34% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.56% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.36% | 93.67% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 91.23% | 99.52% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.62% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.19% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.74% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.54% | 97.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.03% | 88.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.88% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.10% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.98% | 93.03% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.93% | 97.06% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.52% | 93.04% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.15% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.93% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.11% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.43% | 90.08% |
| CHEMBL3468 | P55210 | Caspase-7 | 82.95% | 95.68% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.15% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.04% | 90.93% |
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 | 23724557 |
| LOTUS | LTS0069414 |
| wikiData | Q27149222 |