Lagmysin
| Internal ID | 4d86b11e-f1e4-4ad2-9a8e-786d45b96857 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,9S,15S,18S,22S,25S)-9-(3-amino-3-oxopropyl)-3-(hydroxymethyl)-15-methyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosane-22-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C67H109N19O21/c1-32(2)17-40(58(97)72-25-52(91)70-26-53(92)78-44(22-38-24-69-31-74-38)62(101)85-47(29-87)64(103)82-43(20-35(7)8)61(100)84-46(67(106)107)21-36(9)10)80-60(99)42(19-34(5)6)81-63(102)45-23-51(90)77-41(18-33(3)4)59(98)75-37(11)56(95)71-27-54(93)76-39(14-15-50(68)89)57(96)73-28-55(94)79-48(30-88)66(105)86-16-12-13-49(86)65(104)83-45/h24,31-37,39-49,87-88H,12-23,25-30H2,1-11H3,(H2,68,89)(H,69,74)(H,70,91)(H,71,95)(H,72,97)(H,73,96)(H,75,98)(H,76,93)(H,77,90)(H,78,92)(H,79,94)(H,80,99)(H,81,102)(H,82,103)(H,83,104)(H,84,100)(H,85,101)(H,106,107)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 |
| InChI Key | ZTQPYZKGVGYZEI-MIHBLRRSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C67H109N19O21 |
| Molecular Weight | 1516.70 g/mol |
| Exact Mass | 1515.80454156 g/mol |
| Topological Polar Surface Area (TPSA) | 606.00 Ų |
| XlogP | -2.60 |
| RefChem:152119 |
| (2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-((2-((2-(((2S)-2-(((2S)-2-((((3S,7S,10S,16S,22S,27as)-1,5,8,11,14,17,20-heptahydroxy-16-(2-(C-hydroxycarbonimidoyl)ethyl)-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27ah-pyrrolo(2,1-c)1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl)(hydroxy)methylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxyethylidene)amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino)-1,3-dihydroxypropylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-4-methylpentanoate |
| (2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-((2-((2-(((2S)-2-(((2S)-2-(((3S,9S,15S,18S,22S,25S)-9-(3-amino-3-oxopropyl)-3-(hydroxymethyl)-15-methyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo(23.3.0)octacosane-22-carbonyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)acetyl)amino)acetyl)amino)-3-(1H-imidazol-5-yl)propanoyl)amino)-3-hydroxypropanoyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoic acid |
| (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,9S,15S,18S,22S,25S)-9-(3-amino-3-oxopropyl)-3-(hydroxymethyl)-15-methyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,24-octaoxo-1,4,7,10,13,16,19,23-octazabicyclo[23.3.0]octacosane-22-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid |
| (2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({2-[(2-{[(2S)-2-{[(2S)-2-({[(3S,7S,10S,16S,22S,27as)-1,5,8,11,14,17,20-heptahydroxy-16-[2-(C-hydroxycarbonimidoyl)ethyl]-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-23-oxo-3H,4H,7H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-methylpentanoate |
| ((3S,7S,10S,16S,22S,27aS)-16-(3-amino-3-oxopropyl)-22-(hydroxymethyl)-7-isobutyl-10-methyl-1,5,8,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22]octaazacyclopentacosine-3-carbonyl)-L-leucyl-L-leucylglycylglycyl-L-histidyl-L-seryl-L-leucyl-L-leucine |
| CHEBI:219248 |
| 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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.09% | 83.82% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.89% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.03% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.98% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.53% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.35% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.28% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.18% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.99% | 90.08% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.82% | 98.05% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.69% | 89.63% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.53% | 88.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.52% | 82.38% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.51% | 98.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.34% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.74% | 96.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.51% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.45% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.38% | 98.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.23% | 90.20% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.70% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.79% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.25% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.84% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.40% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.31% | 99.23% |
| CHEMBL1628481 | P35414 | Apelin receptor | 90.03% | 97.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.97% | 99.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.87% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.58% | 95.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.42% | 95.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.41% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.25% | 95.50% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.21% | 98.24% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 89.08% | 96.21% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 88.93% | 92.80% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.56% | 91.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.26% | 91.81% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.76% | 97.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.32% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.83% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.66% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.50% | 88.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.45% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.88% | 94.66% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.50% | 92.50% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 84.00% | 99.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.72% | 96.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.16% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.07% | 98.10% |
| CHEMBL3468 | P55210 | Caspase-7 | 81.55% | 95.68% |
| CHEMBL4801 | P29466 | Caspase-1 | 81.44% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.28% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.93% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 80.67% | 94.55% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.45% | 92.32% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.35% | 86.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.34% | 99.23% |
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 | 124080857 |
| LOTUS | LTS0068726 |
| wikiData | Q105383098 |