(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
| Internal ID | 0de747b8-bb48-4224-82ff-88eb10d3bed7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H99N17O16S/c1-9-35(8)50(67)64-79-46(30-98-64)61(95)74-41(24-32(2)3)56(90)73-40(20-21-48(83)84)55(89)80-51(33(4)5)62(96)69-23-14-13-18-38-53(87)71-39(19-15-22-65)54(88)81-52(34(6)7)63(97)78-42(25-36-16-11-10-12-17-36)57(91)75-43(26-37-29-68-31-70-37)58(92)77-45(28-49(85)86)60(94)76-44(27-47(66)82)59(93)72-38/h10-12,16-17,29,31-35,38-46,50-52H,9,13-15,18-28,30,65,67H2,1-8H3,(H2,66,82)(H,68,70)(H,69,96)(H,71,87)(H,72,93)(H,73,90)(H,74,95)(H,75,91)(H,76,94)(H,77,92)(H,78,97)(H,80,89)(H,81,88)(H,83,84)(H,85,86)/t35-,38-,39+,40+,41-,42+,43-,44-,45+,46-,50-,51-,52-/m0/s1 |
| InChI Key | BXTZVCXSRGKSMO-NXISNYNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H99N17O16S |
| Molecular Weight | 1394.60 g/mol |
| Exact Mass | 1393.71764131 g/mol |
| Topological Polar Surface Area (TPSA) | 556.00 Ų |
| XlogP | -4.80 |
| There are no found synonyms. |
![2D Structure of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8fca9940-85d3-11ee-8d64-65acb5d569fd.jpg "2D Structure of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-8-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic 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 | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.61% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.11% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.82% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.63% | 97.64% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.78% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.63% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.53% | 88.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.93% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.87% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.69% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 95.18% | 89.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.17% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.55% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 93.55% | 88.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.50% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.34% | 85.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.30% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.09% | 90.20% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.84% | 98.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.29% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.00% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.18% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.68% | 98.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.11% | 95.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.97% | 85.31% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.96% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.15% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.33% | 98.59% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.22% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.06% | 97.06% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.71% | 97.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.38% | 90.24% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.10% | 83.10% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.93% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.73% | 96.47% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.69% | 93.04% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.44% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.41% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL1628481 | P35414 | Apelin receptor | 84.28% | 97.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.16% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.73% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.54% | 89.34% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.42% | 96.85% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.28% | 94.64% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 83.27% | 97.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.67% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.55% | 96.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.84% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.68% | 96.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.16% | 94.75% |
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 | 10034439 |
| LOTUS | LTS0206145 |
| wikiData | Q75062747 |