N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid
| Internal ID | 4948c404-314d-4829-bb6f-b4d57573bd3b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H109BrN20O22S/c1-40(2)62(93-74(114)63(41(3)4)92-72(112)57-22-16-30-99(57)75(115)54(90-66(106)42(5)86-39-100)32-46-23-25-48(79)26-24-46)73(113)89-53(33-47-34-85-50-20-14-13-19-49(47)50)68(108)87-51(21-15-29-84-78(82)83)67(107)91-55(38-122(118,119)120)70(110)95-65-44(7)121-61(105)37-96(8)60(104)36-98(35-59(81)103)77(117)64(43(6)101)94-69(109)52(31-45-17-11-10-12-18-45)88-71(111)56(27-28-58(80)102)97(9)76(65)116/h10-14,17-20,23-26,34,39-44,51-57,62-65,85,101H,15-16,21-22,27-33,35-38H2,1-9H3,(H2,80,102)(H2,81,103)(H,86,100)(H,87,108)(H,88,111)(H,89,113)(H,90,106)(H,91,107)(H,92,112)(H,93,114)(H,94,109)(H,95,110)(H4,82,83,84)(H,118,119,120) |
| InChI Key | GFIASASVBVIMRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C78H109BrN20O22S |
| Molecular Weight | 1790.80 g/mol |
| Exact Mass | 1788.69294 g/mol |
| Topological Polar Surface Area (TPSA) | 682.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/721a5b50-8553-11ee-b10f-53acd40c5e9b.jpg "2D Structure of N-[1-[1-[1-[1-[1-[[12-benzyl-11,14-dihydroxy-9-(1-hydroxyethyl)-7-(2-hydroxy-2-iminoethyl)-15-(3-hydroxy-3-iminopropyl)-4,16,19-trimethyl-2,5,8,17-tetraoxo-1-oxa-4,7,10,13,16-pentazacyclononadeca-10,13-dien-18-yl]imino]-1-hydroxy-3-sulfopropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[3-(4-bromophenyl)-2-[[1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic 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 | 99.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.11% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.49% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.68% | 96.31% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.67% | 98.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.66% | 95.17% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.53% | 99.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.04% | 99.23% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 96.04% | 96.25% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.83% | 97.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 94.27% | 85.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.07% | 92.12% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.53% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.64% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.37% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.29% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.94% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.08% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.98% | 85.14% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.94% | 97.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.45% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.05% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.65% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.93% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.49% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.76% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.27% | 93.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.53% | 96.28% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.11% | 100.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 83.95% | 88.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.37% | 96.11% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 83.31% | 99.52% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.86% | 95.83% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.80% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.49% | 96.47% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 81.92% | 89.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.84% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.64% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.62% | 82.38% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.02% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163196024 |
| LOTUS | LTS0124949 |
| wikiData | Q105007553 |