(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-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
| Internal ID | 7cea698d-4884-442b-8bc3-2fd58bd0ec46 |
| 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-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-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/C65H101N17O16S/c1-9-35(7)51(68)65-80-47(31-99-65)62(96)75-42(25-33(3)4)57(91)74-41(21-22-49(84)85)56(90)81-52(34(5)6)63(97)70-24-15-14-19-39-54(88)72-40(20-16-23-66)55(89)82-53(36(8)10-2)64(98)79-43(26-37-17-12-11-13-18-37)58(92)76-44(27-38-30-69-32-71-38)59(93)78-46(29-50(86)87)61(95)77-45(28-48(67)83)60(94)73-39/h11-13,17-18,30,32-36,39-47,51-53H,9-10,14-16,19-29,31,66,68H2,1-8H3,(H2,67,83)(H,69,71)(H,70,97)(H,72,88)(H,73,94)(H,74,91)(H,75,96)(H,76,92)(H,77,95)(H,78,93)(H,79,98)(H,81,90)(H,82,89)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1 |
| InChI Key | CEYNDZAWLQGMQR-QTFUODODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H101N17O16S |
| Molecular Weight | 1408.70 g/mol |
| Exact Mass | 1407.73329138 g/mol |
| Topological Polar Surface Area (TPSA) | 556.00 Ų |
| XlogP | -4.40 |
| 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-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-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/2023/11/5f9c2660-85e3-11ee-8cf3-a99d1eaf033a.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-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.37% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.84% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.59% | 97.64% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 98.24% | 90.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.73% | 88.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.15% | 83.82% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.15% | 98.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.92% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.92% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.41% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.67% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 93.86% | 89.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.82% | 99.17% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 93.62% | 88.10% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.43% | 98.94% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.17% | 90.20% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.60% | 95.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.58% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.06% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.01% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.43% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.32% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.17% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.58% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.19% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.75% | 93.03% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.48% | 97.06% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.30% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.11% | 98.59% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.67% | 94.64% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.54% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 86.32% | 97.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.06% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.88% | 98.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.24% | 97.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.19% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.89% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.25% | 93.04% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.94% | 92.32% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.84% | 88.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.60% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.24% | 85.31% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.89% | 83.10% |
| CHEMBL1628481 | P35414 | Apelin receptor | 81.73% | 97.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 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 | 10057309 |
| LOTUS | LTS0202756 |
| wikiData | Q75057923 |