(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,3S)-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-oxopentan-2-yl]amino]-5-oxopentanoic acid
| Internal ID | 5373943e-70ef-44af-af89-6470eeda41bb |
| 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,3S)-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-oxopentan-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)82-53(36(8)10-2)63(97)70-24-15-14-19-39-54(88)72-40(20-16-23-66)55(89)81-52(34(5)6)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,81,89)(H,82,90)(H,84,85)(H,86,87)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,47-,51-,52-,53-/m0/s1 |
| InChI Key | XSCYDOJTVITWAV-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,3S)-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-oxopentan-2-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/08cc5590-8665-11ee-ab16-6d951120ed02.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,3S)-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-oxopentan-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 | 99.65% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.13% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.91% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.90% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.82% | 97.64% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.54% | 90.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.53% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.34% | 98.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 96.26% | 89.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.47% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.07% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.34% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.46% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.46% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.41% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.40% | 93.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 93.31% | 88.10% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.78% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.21% | 100.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.54% | 98.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.76% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.67% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.34% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.85% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.11% | 95.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.62% | 96.61% |
| CHEMBL1628481 | P35414 | Apelin receptor | 87.58% | 97.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.55% | 95.71% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.45% | 97.43% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.19% | 92.32% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.02% | 97.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.96% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.73% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.62% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.95% | 88.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.49% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.89% | 83.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.88% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.78% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.66% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.31% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 84.28% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.03% | 90.71% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.96% | 95.72% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.75% | 94.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.90% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.61% | 94.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.29% | 93.04% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.98% | 96.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.75% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.44% | 91.81% |
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 | 10080181 |
| LOTUS | LTS0229634 |
| wikiData | Q105340959 |