(2S)-N-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[(3S,6S,9R,12S,15S,16S)-9-benzyl-5,8,11-trihydroxy-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxy-2-iminoethyl)-12-(3-hydroxy-3-iminopropyl)-1,13,16-trimethyl-2,14,18-trioxo-1,4,7,10,13-pentazacyclononadeca-4,7,10-trien-15-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-3,3-dimethylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid
| Internal ID | 15d82c7e-59bf-4481-8194-6f9e2dea7de7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-N-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[(3S,6S,9R,12S,15S,16S)-9-benzyl-5,8,11-trihydroxy-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxy-2-iminoethyl)-12-(3-hydroxy-3-iminopropyl)-1,13,16-trimethyl-2,14,18-trioxo-1,4,7,10,13-pentazacyclononadeca-4,7,10-trien-15-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-3,3-dimethylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C80H113BrN20O21S/c1-41(2)62(95-72(113)59-23-17-31-101(59)77(118)55(92-66(107)43(4)88-40-102)34-46-24-26-48(81)27-25-46)73(114)98-65(80(6,7)8)75(116)91-54(35-47-37-87-51-21-15-14-20-50(47)51)68(109)89-52(22-16-30-86-79(84)85)67(108)94-57(39-123(120,121)122)70(111)96-63-42(3)32-49(104)38-99(9)76(117)56(36-61(83)106)93-74(115)64(44(5)103)97-69(110)53(33-45-18-12-11-13-19-45)90-71(112)58(28-29-60(82)105)100(10)78(63)119/h11-15,18-21,24-27,37,40-44,52-59,62-65,87,103H,16-17,22-23,28-36,38-39H2,1-10H3,(H2,82,105)(H2,83,106)(H,88,102)(H,89,109)(H,90,112)(H,91,116)(H,92,107)(H,93,115)(H,94,108)(H,95,113)(H,96,111)(H,97,110)(H,98,114)(H4,84,85,86)(H,120,121,122)/t42-,43+,44+,52-,53+,54-,55-,56-,57+,58-,59-,62+,63-,64-,65+/m0/s1 |
| InChI Key | WKSKQLSTZWRXQA-FZNZYQBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H113BrN20O21S |
| Molecular Weight | 1802.80 g/mol |
| Exact Mass | 1800.72932 g/mol |
| Topological Polar Surface Area (TPSA) | 685.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[(3S,6S,9R,12S,15S,16S)-9-benzyl-5,8,11-trihydroxy-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxy-2-iminoethyl)-12-(3-hydroxy-3-iminopropyl)-1,13,16-trimethyl-2,14,18-trioxo-1,4,7,10,13-pentazacyclononadeca-4,7,10-trien-15-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-3,3-dimethylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-1-hydroxy-2-(hydroxymethylideneamino)propylidene]amino]propanoyl]pyrrolidine-2-carboximidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/877ccaf0-8313-11ee-bcb4-253b1000c613.jpg "2D Structure of (2S)-N-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[(3S,6S,9R,12S,15S,16S)-9-benzyl-5,8,11-trihydroxy-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxy-2-iminoethyl)-12-(3-hydroxy-3-iminopropyl)-1,13,16-trimethyl-2,14,18-trioxo-1,4,7,10,13-pentazacyclononadeca-4,7,10-trien-15-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-3,3-dimethylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-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 | 99.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.25% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.90% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.51% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.44% | 96.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.99% | 95.17% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 96.39% | 96.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 96.30% | 95.69% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.23% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.05% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.56% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.54% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 95.28% | 85.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.80% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.01% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.65% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.35% | 90.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.17% | 92.12% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.47% | 97.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.82% | 96.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.54% | 96.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 88.90% | 88.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.72% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.43% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.16% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL1795185 | Q58F21 | Bromodomain testis-specific protein | 88.09% | 89.76% |
| CHEMBL4789 | P35218 | Carbonic anhydrase VA | 87.09% | 96.26% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.93% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.40% | 97.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.37% | 93.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.81% | 94.66% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 85.72% | 91.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.86% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.30% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.92% | 93.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.91% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.58% | 97.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.34% | 97.05% |
| CHEMBL5028 | O14672 | ADAM10 | 82.31% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.11% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.04% | 82.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.75% | 95.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.54% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.14% | 92.98% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191879 |
| LOTUS | LTS0071651 |
| wikiData | Q105307664 |