N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)
| Internal ID | 5bf0ea0c-ab27-43d0-bdae-c358ae468532 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide |
| SMILES (Canonical) | CCCCC=CC(=O)NC(CC1=CC(=CC(=C1)F)F)C(=O)NC2COC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CCCN5C2=O)C)C |
| SMILES (Isomeric) | CCCC/C=C/C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCCN5C2=O)C)C |
| InChI | InChI=1S/C39H52F2N6O8/c1-4-5-6-7-13-33(48)43-28(19-25-17-26(40)20-27(41)18-25)34(49)44-29-22-55-39(54)32-16-23(2)21-47(32)36(51)24(3)42-35(50)30-11-8-9-14-45(30)38(53)31-12-10-15-46(31)37(29)52/h7,13,17-18,20,23-24,28-32H,4-6,8-12,14-16,19,21-22H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/b13-7+/t23-,24+,28+,29+,30+,31+,32+/m1/s1 |
| InChI Key | BAEUBYUDIYWBPI-HQKUAFLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H52F2N6O8 |
| Molecular Weight | 770.90 g/mol |
| Exact Mass | 770.38146896 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 3.80 |
| SCHEMBL14131119 |
| BAEUBYUDIYWBPI-HQKUAFLWSA-N |
| N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-) |
| (E)-Hept-2-enoic Acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17]hexacos-9-ylcarbamoyl)-ethyl]-amide |
| (E)-N-[(1S)-1-[(3,5-difluorophenyl)methyl]-2-[[dimethyl(pentaoxo)[?]yl]amino]-2-oxo-ethyl]hept-2-enamide |
| (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide |
![2D Structure of N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)](https://plantaedb.com/storage/docs/compounds/2023/11/n-n-2-heptenoyl-35-difluoro-l-phenylalanylcycloser-pro-l-pip-ala-4beta-methyl-pro-.jpg "2D Structure of N-[N-(2-Heptenoyl)-3,5-difluoro-L-phenylalanyl]cyclo(Ser*-Pro-L-Pip-Ala-4beta-methyl-Pro-)")
| 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 | 99.90% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.92% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.19% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.98% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.75% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.63% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.18% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.58% | 96.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.34% | 97.64% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 93.18% | 89.50% |
| CHEMBL1801 | P00747 | Plasminogen | 93.15% | 92.44% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.92% | 99.18% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.90% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.84% | 93.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.76% | 95.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.74% | 96.85% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.58% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.13% | 91.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.09% | 95.93% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 88.82% | 96.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.81% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.67% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.47% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.80% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.77% | 82.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.73% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.15% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.04% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.65% | 91.03% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.48% | 92.32% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.32% | 96.39% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.99% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.22% | 93.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.94% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.33% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.08% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.91% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.78% | 96.90% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.42% | 85.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.31% | 92.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.19% | 82.69% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.87% | 95.27% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.65% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.44% | 90.93% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.00% | 98.57% |
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 | 11679386 |
| LOTUS | LTS0080089 |
| wikiData | Q104922138 |