(2S)-N-[(3R,4S,10S,13S,16S)-3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-2-carboxamide
| Internal ID | f82d0503-b633-4e63-80bc-b50c06f8ebf0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(3R,4S,10S,13S,16S)-3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC1CC2=C(C=CC(=C2)C(=O)CNC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C1NC(=O)C4CCC(=O)N4)CC(C)C)CC(C)C)O |
| SMILES (Isomeric) | CC[C@@H]1CC2=C(C=CC(=C2)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H]1NC(=O)[C@@H]4CCC(=O)N4)CC(C)C)CC(C)C)O |
| InChI | InChI=1S/C36H52N6O8/c1-6-21-16-23-17-22(9-11-28(23)43)29(44)18-37-32(46)25(14-19(2)3)39-34(48)26(15-20(4)5)40-35(49)27-8-7-13-42(27)36(50)31(21)41-33(47)24-10-12-30(45)38-24/h9,11,17,19-21,24-27,31,43H,6-8,10,12-16,18H2,1-5H3,(H,37,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)/t21-,24+,25+,26+,27+,31+/m1/s1 |
| InChI Key | JUKVVIWIAJNXDN-BWXWYXARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52N6O8 |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.38466264 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(3R,4S,10S,13S,16S)-3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/464620b0-86e4-11ee-bbe2-55bbc1504efd.jpg "2D Structure of (2S)-N-[(3R,4S,10S,13S,16S)-3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetrazatricyclo[19.3.1.06,10]pentacosa-1(24),21(25),22-trien-4-yl]-5-oxopyrrolidine-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.85% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.85% | 90.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 95.15% | 91.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.81% | 83.82% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.51% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.84% | 94.75% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.48% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.29% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.93% | 99.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.59% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.90% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.35% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.75% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.56% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.89% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.75% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.41% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.50% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.46% | 97.64% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.41% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.26% | 90.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.82% | 93.99% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.52% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.14% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.03% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.45% | 83.10% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.30% | 96.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.98% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.74% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.45% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.36% | 98.59% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.36% | 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.
| Hibiscus syriacus |
| PubChem | 10676173 |
| LOTUS | LTS0097413 |
| wikiData | Q105135307 |