[(2R,3S)-3-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
| Internal ID | 0ed06758-8daa-48fb-b097-9c475cc57a16 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | [(2R,3S)-3-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate |
| SMILES (Canonical) | CCCCC(C)CC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)OC(=O)C)C(=O)N(C)C(C(C)C)C(=O)N1CC(CC1C(=O)N2C(C=CC2=O)C)O |
| SMILES (Isomeric) | CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N2C(C=CC2=O)C)O |
| InChI | InChI=1S/C39H65N5O9/c1-13-14-15-24(6)19-25(7)36(49)41(11)30(18-22(2)3)35(48)40-33(27(9)53-28(10)45)38(51)42(12)34(23(4)5)39(52)43-21-29(46)20-31(43)37(50)44-26(8)16-17-32(44)47/h16-17,22-27,29-31,33-34,46H,13-15,18-21H2,1-12H3,(H,40,48)/t24?,25?,26?,27-,29+,30+,31+,33+,34+/m1/s1 |
| InChI Key | MSXKGFVHTYHBSG-DDNPXJPESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C39H65N5O9 |
| Molecular Weight | 748.00 g/mol |
| Exact Mass | 747.47822867 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S)-3-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fee54c70-8451-11ee-84ba-630d41dd7916.jpg "2D Structure of [(2R,3S)-3-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[(2S,4S)-4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate")
| 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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.08% | 97.21% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.46% | 94.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.28% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.86% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.79% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.06% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.97% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.13% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.85% | 96.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.70% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.22% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.83% | 97.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.45% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.26% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.09% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.65% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.57% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.34% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.25% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.13% | 98.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.22% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.97% | 96.90% |
| CHEMBL268 | P43235 | Cathepsin K | 86.27% | 96.85% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.43% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.42% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.49% | 95.64% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.43% | 92.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.07% | 89.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.55% | 97.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.30% | 93.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.76% | 90.08% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.49% | 97.06% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 101671175 |
| LOTUS | LTS0126070 |
| wikiData | Q105171517 |