(2S,4S)-N-[(2S,4R,6S)-1-[[(2S,3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
| Internal ID | dab32570-36f2-4b7c-ae0f-7e82807657a4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S,4S)-N-[(2S,4R,6S)-1-[[(2S,3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H111N11O13/c1-21-38(9)23-24-49(77)73-33-40(11)31-47(73)55(82)66-46(30-39(10)29-43(75)32-42(74)22-2)53(80)68-50(51(78)37(7)8)56(83)70-61(15,16)58(85)67-44(27-35(3)4)52(79)65-45(28-36(5)6)54(81)69-62(17,18)59(86)71-60(13,14)57(84)63-26-25-48(76)64-41(12)34-72(19)20/h23-24,35-41,43-47,50-51,75,78H,21-22,25-34H2,1-20H3,(H,63,84)(H,64,76)(H,65,79)(H,66,82)(H,67,85)(H,68,80)(H,69,81)(H,70,83)(H,71,86)/b24-23+/t38-,39+,40+,41+,43+,44+,45+,46+,47+,50+,51+/m1/s1 |
| InChI Key | FOAIGCPESMNWQP-WGCGZHALSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H111N11O13 |
| Molecular Weight | 1218.60 g/mol |
| Exact Mass | 1217.83628264 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-N-[(2S,4R,6S)-1-[[(2S,3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/73ea73f0-864d-11ee-a840-839c6c806d83.jpg "2D Structure of (2S,4S)-N-[(2S,4R,6S)-1-[[(2S,3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.92% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.85% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.92% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.50% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.35% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.92% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.41% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.11% | 98.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.01% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.88% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.41% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.30% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.41% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.27% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.15% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.84% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.66% | 97.14% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.63% | 98.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.59% | 97.21% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.32% | 99.35% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.26% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.04% | 90.08% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.80% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.64% | 91.19% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 91.52% | 97.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.05% | 98.59% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.60% | 85.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.57% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.34% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.26% | 95.52% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.25% | 95.68% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.25% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 90.15% | 96.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.13% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.12% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.05% | 96.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.67% | 97.47% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.66% | 95.36% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 89.54% | 98.57% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.50% | 97.06% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 89.49% | 95.27% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.26% | 96.00% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 89.13% | 94.05% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.89% | 97.64% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.87% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.59% | 89.50% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.79% | 95.51% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.62% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.30% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 86.73% | 81.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.65% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.95% | 85.11% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 85.81% | 93.85% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.26% | 99.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.75% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.70% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.35% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 82.88% | 98.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.88% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.42% | 98.03% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.92% | 96.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.68% | 96.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.60% | 91.24% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.43% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.65% | 92.80% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.53% | 92.38% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.16% | 96.37% |
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 | 162951546 |
| LOTUS | LTS0197208 |
| wikiData | Q104998642 |